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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 09:39:54 2020
Host name : nazare040.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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 0.47694734 Isotope 1
5 : 0.00000000 0.00000000 -0.82305266 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 -0.8230526603
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.298627 0.000000 1.000000 0.000000
IC 3.298627 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 153208.92 MHz ( 5.110499 cm-1)
@ Nuclear repulsion energy : 34.615384615385 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 0.17726276 0.45055695 1.50289623
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.11 seconds
Total CPU time used in HERMIT: 4.38 seconds
Total wall time used in HERMIT: 1.11 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
-26.393356 -7.861911 -1.777043 -0.734880 -0.313903
-0.104006
Huckel EWMO eigenvalues for symmetry : 2
-0.848259 -0.191641
Huckel EWMO eigenvalues for symmetry : 3
-0.848259 -0.191641
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:39:55 2020
Host name : nazare040.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.11 seconds
WALL time used in FORMSUP is 0.53 seconds
@ 1 -121.695037791 5.84D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.959312
@ MULPOP B -0.81; F 0.81;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -122.522180231 1.71D+00 -8.27D-01 5 1 1 0
Virial theorem: -V/T = 1.923148
@ MULPOP B -0.36; F 0.36;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -122.594741668 3.54D-01 -7.26D-02 5 1 1 0
Virial theorem: -V/T = 1.945190
@ MULPOP B -0.31; F 0.31;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -122.601252013 8.77D-02 -6.51D-03 5 1 1 0
Virial theorem: -V/T = 1.941997
@ MULPOP B -0.21; F 0.21;
-----------------------------------------------------------------------------
@ 5 -122.601930050 1.94D-02 -6.78D-04 5 1 1 0
Virial theorem: -V/T = 1.942491
@ MULPOP B -0.18; F 0.18;
-----------------------------------------------------------------------------
@ 6 -122.601997972 4.59D-03 -6.79D-05 5 1 1 0
Virial theorem: -V/T = 1.942451
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 7 -122.602001637 7.82D-04 -3.66D-06 5 1 1 0
Virial theorem: -V/T = 1.942473
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 8 -122.602001750 1.04D-04 -1.13D-07 5 1 1 0
Virial theorem: -V/T = 1.942469
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 9 -122.602001752 1.20D-05 -1.52D-09 5 1 1 0
Virial theorem: -V/T = 1.942469
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 10 -122.602001752 1.29D-06 -1.49D-11 5 1 1 0
Virial theorem: -V/T = 1.942469
@ MULPOP B -0.17; F 0.17;
-----------------------------------------------------------------------------
@ 11 -122.602001752 3.13D-07 -5.68D-14 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -122.602001751902 3.13D-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 -26.48617666 -7.73765879 -1.92798465 -0.98035100 -0.34822793
0.09678770 0.17102030 0.35390455 0.37876446 0.45443702
0.57553084 0.65312657 0.94914625 1.03761183 1.19331259
1.21180039 1.33656072 1.39457910 1.68914863 2.04409007
2.13678202 2.41140986 2.42178781 2.87183719 2.93809039
2 B1 -1.09399179 0.11400540 0.33519135 0.43019914 0.65439177
0.87574241 1.23193835 1.24616829 1.44042941 1.71326198
2.17331146 2.66879119 3.34467802 3.50153039 3.87382099
3.94140760 4.05068585 4.68210517 5.22569340 5.42099924
6.20445115
3 B2 -1.09399179 0.11400540 0.33519135 0.43019914 0.65439177
0.87574241 1.23193835 1.24616829 1.44042941 1.71326198
2.17331146 2.66879119 3.34467802 3.50153039 3.87382099
3.94140760 4.05068585 4.68210517 5.22569340 5.42099924
6.20445115
4 A2 0.37876446 1.03761183 1.19331259 2.13678202 2.41140986
3.42496950 3.67953684 4.15025406 5.02260698 5.62258351
7.30292868 11.80756687 12.64493736 15.18800426 16.25248824
31.54977854
E(LUMO) : 0.09678770 au (symmetry 1)
- E(HOMO) : -0.34822793 au (symmetry 1)
------------------------------------------
gap : 0.44501563 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.335 0.838
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -122.602001751902
@ Nuclear repulsion: 34.615384615385
@ Electronic energy: -157.217386367287
@ Final gradient norm: 0.000000313285
Date and time (Linux) : Wed Jan 22 09:39:56 2020
Host name : nazare040.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 0.0007 0.9844 0.0685 0.0349 -0.0041 -0.1052 0.0859
2 B :s 0.0020 0.0087 -0.7446 -0.6562 -0.6657 -0.5914 0.6284
3 B :s -0.0088 0.0150 0.2332 -0.1347 0.1505 -2.9499 3.2493
4 B :s -0.0001 -0.0091 0.4415 0.4596 -0.0423 3.9169 -6.7703
5 B :s -0.0006 -0.0026 0.2176 0.2217 -0.3731 6.0784 -6.1498
6 B :pz 0.0021 0.2073 -0.8915 -1.0793 0.7158 0.2008 -0.2514
7 B :pz -0.0062 -0.1131 0.3145 0.1216 -0.0727 0.8827 0.2448
8 B :pz -0.0013 -0.0998 0.4439 0.5122 -0.1874 -2.1229 -3.0110
9 B :pz -0.0005 -0.0531 0.2263 0.2802 -0.1018 1.0159 1.5249
10 B :dxx 0.0002 0.0001 0.0027 0.0055 -0.0069 0.1429 -0.1324
11 B :dyy 0.0002 0.0001 0.0027 0.0055 -0.0069 0.1429 -0.1324
12 B :dzz -0.0001 0.0129 -0.0271 -0.0426 0.0061 0.1592 -0.1178
13 B :dxx 0.0001 -0.0049 -0.0044 -0.0075 0.0355 -1.1682 1.3642
14 B :dyy 0.0001 -0.0049 -0.0044 -0.0075 0.0355 -1.1682 1.3642
15 B :dzz 0.0001 -0.0314 -0.0008 -0.0091 0.0557 -0.9700 1.2381
16 B :dxx -0.0000 -0.0002 -0.0008 -0.0056 0.0199 -1.1815 1.3499
17 B :dyy -0.0000 -0.0002 -0.0008 -0.0056 0.0199 -1.1815 1.3499
18 B :dzz 0.0000 -0.0006 -0.0037 -0.0110 0.0496 -1.1698 1.3649
19 B :fxxz 0.0002 0.0070 -0.0096 -0.0062 0.0047 0.0002 0.0267
20 B :fyyz 0.0002 0.0070 -0.0096 -0.0062 0.0047 0.0002 0.0267
21 B :fzzz 0.0002 0.0086 -0.0161 -0.0149 0.0067 0.0107 0.0340
22 B :fxxz 0.0002 -0.0013 -0.0054 -0.0057 0.0095 0.2171 0.2309
23 B :fyyz 0.0002 -0.0013 -0.0054 -0.0057 0.0095 0.2171 0.2309
24 B :fzzz 0.0001 -0.0030 -0.0066 -0.0071 0.0120 0.2448 0.2551
25 B :g500 0.0000 -0.0002 -0.0000 0.0006 -0.0018 0.0483 -0.0532
26 B :g500 0.0001 -0.0003 -0.0000 0.0013 -0.0036 0.0967 -0.1064
27 B :g500 -0.0000 0.0023 -0.0009 -0.0032 -0.0033 0.0899 -0.0959
28 B :g500 0.0000 -0.0002 -0.0000 0.0006 -0.0018 0.0483 -0.0532
29 B :g500 -0.0000 0.0023 -0.0009 -0.0032 -0.0033 0.0899 -0.0959
30 B :g500 -0.0001 0.0023 -0.0017 -0.0042 -0.0012 0.0436 -0.0403
31 F :s 1.0020 -0.0054 0.0076 -0.0052 0.0011 0.0080 0.0055
32 F :s 0.0134 0.0741 -0.9945 0.0980 0.1777 -0.0564 -0.0709
33 F :s 0.0012 0.0071 0.0012 0.0046 0.0193 -0.1099 -0.1789
34 F :s 0.0037 -0.0851 0.0557 0.3756 -0.0223 -0.5128 -0.0631
35 F :s -0.0070 0.0307 0.1363 0.1453 -0.2194 0.1166 2.7427
36 F :pz -0.0106 -0.0716 0.2465 1.0856 -0.0251 -0.1300 -0.0231
37 F :pz 0.0047 0.0058 -0.0200 0.0237 0.0007 0.0089 0.0632
38 F :pz -0.0015 0.0634 0.0306 -0.3462 0.0399 0.1828 -0.4613
39 F :pz 0.0029 0.0108 -0.0467 -0.1033 0.0931 -0.0390 -0.7201
45 F :dzz -0.0010 0.0171 -0.0205 -0.0273 0.0155 -0.0067 -0.0268
46 F :dxx 0.0006 0.0019 -0.0114 0.0228 0.0093 -0.1108 -0.1557
47 F :dyy 0.0006 0.0019 -0.0114 0.0228 0.0093 -0.1108 -0.1557
48 F :dzz 0.0012 -0.0034 -0.0293 0.0380 0.0161 -0.1080 -0.0471
52 F :fxxz 0.0003 -0.0005 -0.0057 0.0157 0.0017 -0.0032 0.0293
53 F :fyyz 0.0003 -0.0005 -0.0057 0.0157 0.0017 -0.0032 0.0293
54 F :fzzz 0.0003 -0.0020 -0.0017 0.0193 -0.0016 -0.0061 0.0127
Orbital 8 9 10 11 12 13 14
1 B :s 0.0314 0.0000 -0.2223 -0.1643 0.2466 0.2139 -0.0000
2 B :s -0.1074 0.0000 -0.7840 -0.3571 1.1897 1.4665 -0.0000
3 B :s -1.7924 0.0000 -7.6737 -7.3817 10.6050 2.2607 -0.0000
4 B :s -19.6466 -0.0000 2.9805 23.8710 15.5439 -39.0558 0.0000
5 B :s -2.9482 -0.0000 7.6434 7.1662 0.2261 -4.8452 0.0000
6 B :pz 0.0286 0.0000 -0.2270 -0.5829 0.3041 0.0536 -0.0000
7 B :pz -6.1071 0.0000 0.3253 0.0954 7.7119 -10.4924 -0.0000
8 B :pz 2.5391 -0.0000 -7.4751 8.9519 -9.8584 8.2910 0.0000
9 B :pz -0.3161 0.0000 1.1390 -1.1541 -0.4342 -0.6892 -0.0000
10 B :dxx -0.0457 0.1367 0.3225 0.3086 -0.2308 -0.3251 -0.2910
11 B :dyy -0.0457 -0.1367 0.3225 0.3086 -0.2308 -0.3251 0.2910
12 B :dzz -0.1882 0.0000 0.2763 0.2574 -0.5303 -0.3366 -0.0000
13 B :dxx 1.0872 -0.7579 -2.3843 -3.1974 0.9425 3.1675 2.1522
14 B :dyy 1.0872 0.7579 -2.3843 -3.1974 0.9425 3.1675 -2.1522
15 B :dzz -0.4694 -0.0000 -2.4455 -2.7220 3.3976 0.1167 0.0000
16 B :dxx 1.6294 0.6626 -1.7297 -2.5552 -0.2299 2.4070 -0.5246
17 B :dyy 1.6294 -0.6626 -1.7297 -2.5552 -0.2299 2.4070 0.5246
18 B :dzz 0.2629 0.0000 -2.8019 -2.1397 -2.2816 1.4553 -0.0000
19 B :fxxz 0.0542 0.0038 0.0304 -0.0792 0.0094 0.0335 0.0050
20 B :fyyz 0.0542 -0.0038 0.0304 -0.0792 0.0094 0.0335 -0.0050
21 B :fzzz -0.0184 -0.0000 0.0174 -0.0860 -0.0398 -0.0719 0.0000
22 B :fxxz -1.0024 0.0287 0.3675 -0.4955 1.9215 -2.2682 0.2587
23 B :fyyz -1.0024 -0.0287 0.3675 -0.4955 1.9215 -2.2682 -0.2587
24 B :fzzz -1.2113 0.0000 0.3136 -0.5177 1.6690 -2.5925 -0.0000
25 B :g500 -0.0360 0.0636 0.1018 0.1242 -0.0389 -0.1296 -0.1620
26 B :g500 -0.0719 -0.0000 0.2036 0.2484 -0.0778 -0.2591 0.0000
27 B :g500 -0.0249 0.0683 0.1987 0.2127 -0.2350 -0.1268 -0.1356
28 B :g500 -0.0360 -0.0636 0.1018 0.1242 -0.0389 -0.1296 0.1620
29 B :g500 -0.0249 -0.0683 0.1987 0.2127 -0.2350 -0.1268 0.1356
30 B :g500 -0.0023 0.0000 0.0907 0.0875 -0.2346 -0.0181 -0.0000
31 F :s 0.0281 0.0000 0.0478 -0.0329 -0.0012 0.0285 -0.0000
32 F :s 0.0613 0.0000 0.3900 -0.3138 -0.0504 0.2308 -0.0000
33 F :s -0.3647 0.0000 -0.5811 0.5703 0.3154 -0.2392 -0.0000
34 F :s 1.7412 -0.0000 -0.7071 0.4734 -0.2392 1.9716 0.0000
35 F :s 21.5761 0.0000 12.5330 -12.8813 -25.3080 32.8696 -0.0000
36 F :pz 0.1811 -0.0000 0.2170 0.0228 -0.1258 -0.1868 0.0000
37 F :pz 0.0263 -0.0000 0.0749 -0.1483 -0.0049 -0.0603 0.0000
38 F :pz -2.0590 0.0000 -0.5937 1.2588 1.9271 -2.4226 -0.0000
39 F :pz -3.9609 -0.0000 -1.0732 1.9457 11.9239 -5.4472 0.0000
40 F :dxx -0.0117 0.0013 -0.0160 0.0149 0.0038 -0.0110 0.0067
41 F :dyy -0.0117 -0.0013 -0.0160 0.0149 0.0038 -0.0110 -0.0067
42 F :dzz -0.0079 -0.0000 -0.0168 0.0029 -0.0057 -0.0050 0.0000
43 F :dxx -0.0248 0.0042 -0.0406 0.0421 0.0094 -0.0225 0.0084
44 F :dyy -0.0248 -0.0042 -0.0406 0.0421 0.0094 -0.0225 -0.0084
45 F :dzz -0.0211 -0.0000 -0.0417 0.0421 0.0740 0.0150 0.0000
46 F :dxx -0.4215 -0.0064 -0.6288 0.6031 0.4141 -0.4660 -0.0614
47 F :dyy -0.4215 0.0064 -0.6288 0.6031 0.4141 -0.4660 0.0614
48 F :dzz -0.1938 -0.0000 -0.5708 0.3342 -0.4199 -0.2301 0.0000
52 F :fxxz 0.0671 0.0041 0.0426 -0.0865 0.0076 0.0622 0.0103
53 F :fyyz 0.0671 -0.0041 0.0426 -0.0865 0.0076 0.0622 -0.0103
54 F :fzzz 0.0640 -0.0000 0.0372 -0.0427 0.0416 0.0751 0.0000
56 F :g500 -0.0109 0.0000 -0.0119 0.0128 0.0073 -0.0101 -0.0000
57 F :g500 -0.0039 0.0002 -0.0128 0.0076 -0.0010 -0.0007 0.0021
59 F :g500 -0.0039 -0.0002 -0.0128 0.0076 -0.0010 -0.0007 -0.0021
Orbital 15
10 B :dxx 0.2184
11 B :dyy -0.2184
13 B :dxx -1.0626
14 B :dyy 1.0626
16 B :dxx 0.2445
17 B :dyy -0.2445
19 B :fxxz 0.0263
20 B :fyyz -0.0263
22 B :fxxz 0.5940
23 B :fyyz -0.5940
25 B :g500 0.0890
27 B :g500 0.1634
28 B :g500 -0.0890
29 B :g500 -0.1634
46 F :dxx -0.3207
47 F :dyy 0.3207
52 F :fxxz 0.0528
53 F :fyyz -0.0528
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.8029 -0.0778 -0.3837 0.2273 -0.9392 -0.9588 0.0000
2 B :px 0.1401 -0.6072 1.2502 0.4532 -3.1571 -0.2821 -0.0000
3 B :px 0.4200 2.5107 -2.8787 -8.2788 1.6092 11.0162 -0.0000
4 B :px 0.1991 -1.5313 0.9480 1.2457 -0.5517 -0.5248 -0.0000
5 B :dxz -0.0462 0.0046 0.2956 -0.3437 -0.2171 -0.1806 -0.0000
6 B :dxz -0.0494 0.0007 -0.7872 0.6958 -1.5717 3.5497 0.0000
7 B :dxz -0.0010 -0.0745 1.1103 -1.6486 -2.1762 1.1861 0.0000
8 B :fxxx -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 0.0263
9 B :fxyy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 -0.0790
10 B :fxzz -0.0237 -0.0141 0.0615 -0.0170 -0.1280 0.0218 -0.0000
11 B :fxxx -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 -0.2179
12 B :fxyy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 0.6536
13 B :fxzz -0.0205 -0.2819 0.4603 0.4850 -1.0666 -0.4610 0.0000
14 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 -0.0054
15 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 0.0163
16 B :g500 -0.0039 -0.0035 0.1180 -0.1271 -0.0200 -0.1842 -0.0000
17 F :px -0.9283 0.1780 0.1931 0.3387 0.0683 0.4038 0.0000
18 F :px -0.0060 -0.0317 0.0850 0.0163 -0.1165 -0.1249 -0.0000
19 F :px 0.1371 0.1694 -0.8232 0.6639 1.7651 -0.1783 0.0000
20 F :px 0.1202 0.1313 -0.5987 2.0387 5.8881 -5.6127 -0.0000
21 F :dxz 0.0065 -0.0008 0.0073 -0.0077 -0.0066 0.0162 -0.0000
22 F :dxz 0.0319 -0.0027 0.0030 0.0005 0.0570 -0.0293 -0.0000
23 F :dxz 0.0071 -0.0155 0.2559 -0.3867 -0.7019 0.6310 0.0000
27 F :fxxx -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 0.0016
28 F :fxyy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 -0.0047
29 F :fxzz -0.0121 -0.0140 0.0210 0.0461 0.0223 -0.1371 -0.0000
32 F :g500 0.0017 -0.0001 0.0042 -0.0091 -0.0128 0.0122 0.0000
Orbital 8 9 10 11
1 B :px 0.0792 -0.9460 0.5804 -0.0766
2 B :px -2.4851 4.7134 3.1332 -3.3126
3 B :px -6.6412 -5.9471 4.7586 -7.6977
4 B :px 0.3813 1.1278 -0.3772 0.3382
5 B :dxz -1.3872 -0.0328 -0.4092 -0.3558
6 B :dxz 3.0553 3.7413 7.5630 -2.6221
7 B :dxz -1.8934 1.2326 0.8093 -0.8518
8 B :fxxx 0.1342 0.0351 -0.0687 0.2135
9 B :fxyy 0.1342 0.0351 -0.0687 0.2135
10 B :fxzz -0.2003 0.2264 0.1862 -0.0353
11 B :fxxx 0.7311 1.1868 -0.4876 0.7841
12 B :fxyy 0.7311 1.1868 -0.4876 0.7841
13 B :fxzz -0.3217 2.5054 1.4359 0.6588
14 B :g500 -0.4047 -0.1368 -0.4013 0.1335
15 B :g500 -0.4047 -0.1368 -0.4013 0.1335
16 B :g500 -0.5221 -0.0303 -0.2555 0.1426
17 F :px -0.3152 -0.1419 -0.5333 0.4466
18 F :px -0.3634 1.0626 1.6718 1.0946
19 F :px 4.1715 -6.2700 -9.7578 -2.4619
20 F :px 3.7091 -4.6414 -4.4162 4.4272
21 F :dxz -0.0241 0.0284 0.0185 -0.0504
22 F :dxz 0.0410 0.0127 -0.0844 0.0127
23 F :dxz -1.3967 0.9506 0.5323 -2.5068
24 F :fxxx -0.0021 0.0100 0.0144 0.0171
25 F :fxyy -0.0021 0.0100 0.0144 0.0171
26 F :fxzz 0.0010 0.0042 0.0155 0.0095
27 F :fxxx -0.1466 0.4265 0.6801 0.4255
28 F :fxyy -0.1466 0.4265 0.6801 0.4255
29 F :fxzz -0.0276 0.3825 0.6116 0.7095
30 F :g500 -0.0153 0.0105 0.0288 -0.0109
31 F :g500 -0.0153 0.0105 0.0288 -0.0109
32 F :g500 -0.0293 0.0124 0.0268 -0.0373
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.8029 -0.0778 -0.3837 0.2273 -0.9392 -0.9588 -0.0000
2 B :py 0.1401 -0.6072 1.2502 0.4532 -3.1571 -0.2821 0.0000
3 B :py 0.4200 2.5107 -2.8787 -8.2788 1.6092 11.0162 0.0000
4 B :py 0.1991 -1.5313 0.9480 1.2457 -0.5517 -0.5248 0.0000
5 B :dyz -0.0462 0.0046 0.2956 -0.3437 -0.2171 -0.1806 -0.0000
6 B :dyz -0.0494 0.0007 -0.7872 0.6958 -1.5717 3.5497 -0.0000
7 B :dyz -0.0010 -0.0745 1.1103 -1.6486 -2.1762 1.1861 0.0000
8 B :fxxy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 -0.0790
9 B :fyyy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 0.0263
10 B :fyzz -0.0237 -0.0141 0.0615 -0.0170 -0.1280 0.0218 -0.0000
11 B :fxxy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 0.6536
12 B :fyyy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 -0.2179
13 B :fyzz -0.0205 -0.2819 0.4603 0.4850 -1.0666 -0.4610 -0.0000
14 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 0.0163
15 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 -0.0054
16 B :g500 -0.0039 -0.0035 0.1180 -0.1271 -0.0200 -0.1842 -0.0000
17 F :py -0.9283 0.1780 0.1931 0.3387 0.0683 0.4038 0.0000
18 F :py -0.0060 -0.0317 0.0850 0.0163 -0.1165 -0.1249 -0.0000
19 F :py 0.1371 0.1694 -0.8232 0.6639 1.7651 -0.1783 0.0000
20 F :py 0.1202 0.1313 -0.5987 2.0387 5.8881 -5.6127 -0.0000
21 F :dyz 0.0065 -0.0008 0.0073 -0.0077 -0.0066 0.0162 -0.0000
22 F :dyz 0.0319 -0.0027 0.0030 0.0005 0.0570 -0.0293 -0.0000
23 F :dyz 0.0071 -0.0155 0.2559 -0.3867 -0.7019 0.6310 0.0000
27 F :fxxy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 -0.0047
28 F :fyyy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 0.0016
29 F :fyzz -0.0121 -0.0140 0.0210 0.0461 0.0223 -0.1371 -0.0000
32 F :g500 0.0017 -0.0001 0.0042 -0.0091 -0.0128 0.0122 0.0000
Orbital 8 9 10 11
1 B :py 0.0792 -0.9460 0.5804 -0.0766
2 B :py -2.4851 4.7134 3.1332 -3.3126
3 B :py -6.6412 -5.9471 4.7586 -7.6977
4 B :py 0.3813 1.1278 -0.3772 0.3382
5 B :dyz -1.3872 -0.0328 -0.4092 -0.3558
6 B :dyz 3.0553 3.7413 7.5630 -2.6221
7 B :dyz -1.8934 1.2326 0.8093 -0.8518
8 B :fxxy 0.1342 0.0351 -0.0687 0.2135
9 B :fyyy 0.1342 0.0351 -0.0687 0.2135
10 B :fyzz -0.2003 0.2264 0.1862 -0.0353
11 B :fxxy 0.7311 1.1868 -0.4876 0.7841
12 B :fyyy 0.7311 1.1868 -0.4876 0.7841
13 B :fyzz -0.3217 2.5054 1.4359 0.6588
14 B :g500 -0.4047 -0.1368 -0.4013 0.1335
15 B :g500 -0.4047 -0.1368 -0.4013 0.1335
16 B :g500 -0.5221 -0.0303 -0.2555 0.1426
17 F :py -0.3152 -0.1419 -0.5333 0.4466
18 F :py -0.3634 1.0626 1.6718 1.0946
19 F :py 4.1715 -6.2700 -9.7578 -2.4619
20 F :py 3.7091 -4.6414 -4.4162 4.4272
21 F :dyz -0.0241 0.0284 0.0185 -0.0504
22 F :dyz 0.0410 0.0127 -0.0844 0.0127
23 F :dyz -1.3967 0.9506 0.5323 -2.5068
24 F :fxxy -0.0021 0.0100 0.0144 0.0171
25 F :fyyy -0.0021 0.0100 0.0144 0.0171
26 F :fyzz 0.0010 0.0042 0.0155 0.0095
27 F :fxxy -0.1466 0.4265 0.6801 0.4255
28 F :fyyy -0.1466 0.4265 0.6801 0.4255
29 F :fyzz -0.0276 0.3825 0.6116 0.7095
30 F :g500 -0.0153 0.0105 0.0288 -0.0109
31 F :g500 -0.0153 0.0105 0.0288 -0.0109
32 F :g500 -0.0293 0.0124 0.0268 -0.0373
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2734 -0.5820 -0.4368 -0.2140 -1.6742 -0.0000 -0.4200
2 B :dxy -1.5158 4.3044 2.1252 3.6269 6.0772 0.0000 0.1063
3 B :dxy 1.3251 -1.0492 -0.4889 -0.3713 -0.7863 -0.0000 -0.0512
4 B :fxyz 0.0077 0.0100 -0.0526 0.4476 -0.3281 0.0000 0.0354
5 B :fxyz 0.0575 0.5173 -1.1879 1.1401 -0.4246 0.0000 -0.8050
6 B :g500 0.1273 -0.3240 -0.1781 -0.2324 -0.6889 -0.2891 0.0252
7 B :g500 0.1273 -0.3240 -0.1781 -0.2324 -0.6889 0.2891 0.0252
8 B :g500 0.1366 -0.2712 -0.3269 0.0627 -0.8437 -0.0000 -0.9894
9 F :dxy 0.0026 0.0135 -0.0045 -0.0211 -0.0040 -0.0000 0.0379
10 F :dxy 0.0083 0.0168 0.0035 -0.0899 -0.0213 0.0000 -0.0897
11 F :dxy -0.0129 -0.1228 0.6413 -2.6835 1.2201 -0.0000 1.5319
12 F :fxyz -0.0020 -0.0039 0.0114 -0.0215 0.0215 0.0000 0.0209
13 F :fxyz 0.0082 0.0206 -0.1057 0.3190 -0.1630 0.0000 -0.3579
14 F :g500 -0.0002 0.0032 -0.0024 0.0132 -0.0040 0.0027 0.0357
15 F :g500 -0.0002 0.0032 -0.0024 0.0132 -0.0040 -0.0027 0.0357
16 F :g500 0.0004 0.0043 -0.0013 -0.0147 0.0073 -0.0000 0.0366
Orbital 8 9 10
1 B :dxy 0.4338 0.0172 -0.6322
2 B :dxy 2.0089 5.3280 -0.9628
3 B :dxy -0.1096 -0.5097 0.0344
4 B :fxyz 1.8213 -0.5345 -0.4065
5 B :fxyz 0.5964 -0.1077 -0.5126
6 B :g500 -0.1783 -0.6959 0.0090
7 B :g500 -0.1783 -0.6959 0.0090
8 B :g500 0.8028 -0.8661 0.0138
9 F :dxy 0.0038 0.0276 -0.1722
10 F :dxy 0.2384 -0.0442 -0.0112
11 F :dxy -2.9415 0.6928 1.8827
12 F :fxyz -0.0277 0.0147 0.0828
13 F :fxyz 0.5327 -0.3888 -1.2344
14 F :g500 -0.0122 0.0165 -0.1072
15 F :g500 -0.0122 0.0165 -0.1072
16 F :g500 -0.0758 0.0273 -0.0897
Total CPU time used in SIRIUS : 2.43 seconds
Total wall time used in SIRIUS : 0.86 seconds
Date and time (Linux) : Wed Jan 22 09:39:56 2020
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -123.0155203953766545
Iter. 1: Coupled cluster CC2 energy : -123.0154950333535453
Iter. 2: Coupled cluster CC2 energy : -123.0171581928605917
Iter. 3: Coupled cluster CC2 energy : -123.0172990293909265
Iter. 4: Coupled cluster CC2 energy : -123.0172389027583932
Iter. 5: Coupled cluster CC2 energy : -123.0172354554219396
Iter. 6: Coupled cluster CC2 energy : -123.0172380303346245
Iter. 7: Coupled cluster CC2 energy : -123.0172379386627597
Iter. 8: Coupled cluster CC2 energy : -123.0172378642764102
Iter. 9: Coupled cluster CC2 energy : -123.0172378856466366
Iter. 10: Coupled cluster CC2 energy : -123.0172378882723621
CC2 energy converged to within 0.10D-07 is -123.017237888272
Final 2-norm of the CC vector function: 2.34682430D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.6020017519
Total MP2 energy: -123.0155203954
Total CC2 energy: -123.0172378883
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2657837682 7.2323442333
2 0.3353804216 9.1261655084
3 0.4805729502 13.0770551894
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.751454120071315
@@ 1 2 -122.681857466681024
@@ 1 3 -122.536664938049782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4522 %
Double Excitation Contribution : 2.5478 %
||T1||/||T2|| : 6.1846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.972676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076762 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.053711 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.050846 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197436
Printed all double excitations greater than 0.031924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6932 %
Double Excitation Contribution : 2.3068 %
||T1||/||T2|| : 6.5077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.974636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.058786 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.084476 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.037335 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.039259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4208 %
Double Excitation Contribution : 2.5792 %
||T1||/||T2|| : 6.1458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.976928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.040352 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.072329 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.034570 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.036241 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.046070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197404
Printed all double excitations greater than 0.032120
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2449943548 6.6666355176
2 0.3003023883 8.1716436681
3 0.4435886347 12.0706607702
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.772243533477109
@@ 1 2 -122.716935499939169
@@ 1 3 -122.573649253566074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4896 %
Double Excitation Contribution (+/-): 0.0842 % / 0.4263 %
||T1||/||T2|| : 13.9610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.957311 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.027903 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024995 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.017975 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.014726 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5867 %
Double Excitation Contribution (+/-): 0.0508 % / 0.3625 %
||T1||/||T2|| : 15.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.964787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030582 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.017253 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015114 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022848 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.013165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199586
Printed all double excitations greater than 0.012858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4806 %
Double Excitation Contribution (+/-): 0.0739 % / 0.4455 %
||T1||/||T2|| : 13.8395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.961750 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.035820 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.022235 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.014545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014414
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2691852643 7.3249036506
2 0.4393623999 11.9556590700
3 0.5377893850 14.6339935796
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.748052623970722
@@ 2 2 -122.577875488412431
@@ 2 3 -122.479448503258851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6765 %
Double Excitation Contribution : 3.3235 %
||T1||/||T2|| : 5.3934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.973919 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.085845 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.079729 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.062997 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.042135 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.043182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7115 %
Double Excitation Contribution : 2.2885 %
||T1||/||T2|| : 6.5343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.972771 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.050288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5105 %
Double Excitation Contribution : 3.4895 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.969643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.042710 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.073104 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.066569 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.049648 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.056017 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.049894 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.040273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2228665453 6.0645071914
2 0.3682219794 10.0198297557
3 0.5311050787 14.4521043528
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.794371342982188
@@ 2 2 -122.649015908883825
@@ 2 3 -122.486132809558271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6316 %
Double Excitation Contribution (+/-): 0.0528 % / 0.3155 %
||T1||/||T2|| : 16.4462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.885283 |
| 2 1 | 2 5 | 126 | | 0.424518 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.020075 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.022753 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.014386 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.015198 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.012445 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.013074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4956 %
Double Excitation Contribution (+/-): 0.0708 % / 0.4336 %
||T1||/||T2|| : 14.0448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.435685 |
| 2 1 | 2 5 | 126 | | 0.863867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024805 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019964 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017158 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4243 %
Double Excitation Contribution (+/-): 0.0746 % / 0.5011 %
||T1||/||T2|| : 13.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.969652 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.025699 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.030674 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.018978 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.016665 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.015784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015175
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2691852643 7.3249036506
2 0.4393623999 11.9556590700
3 0.5377893850 14.6339935797
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.748052623970693
@@ 3 2 -122.577875488412460
@@ 3 3 -122.479448503258368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6765 %
Double Excitation Contribution : 3.3235 %
||T1||/||T2|| : 5.3934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.973919 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.085845 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.079729 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.062997 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.042135 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.043182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7115 %
Double Excitation Contribution : 2.2885 %
||T1||/||T2|| : 6.5343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.972771 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.050288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5105 %
Double Excitation Contribution : 3.4895 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.969643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.042710 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.073104 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.066569 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.049648 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.056017 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.049894 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.040273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2228665453 6.0645071914
2 0.3682219794 10.0198297557
3 0.5311050787 14.4521043528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.794371342982174
@@ 3 2 -122.649015908883825
@@ 3 3 -122.486132809557873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6316 %
Double Excitation Contribution (+/-): 0.0528 % / 0.3155 %
||T1||/||T2|| : 16.4462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.885283 |
| 3 1 | 2 5 | 126 | | 0.424518 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.020075 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.022753 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.014386 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.015198 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.012445 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.013074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4956 %
Double Excitation Contribution (+/-): 0.0708 % / 0.4336 %
||T1||/||T2|| : 14.0448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.435685 |
| 3 1 | 2 5 | 126 | | 0.863867 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024805 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019964 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017158 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4243 %
Double Excitation Contribution (+/-): 0.0746 % / 0.5011 %
||T1||/||T2|| : 13.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.969652 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.025699 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.030674 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.018978 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.016665 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.015784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015175
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4714700713 12.8293532529
2 0.8875395541 24.1511798075
3 0.8919599530 24.2714649818
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.545767817000794
@@ 4 2 -122.129698334194956
@@ 4 3 -122.125277935242124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3075 %
Double Excitation Contribution : 3.6925 %
||T1||/||T2|| : 5.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.978415 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073520 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.042406 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.042405 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.042679 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.067697 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.053713 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.064091 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042538 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.040031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8433 %
Double Excitation Contribution : 12.1567 %
||T1||/||T2|| : 2.6881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.617252 |
| 3 2 | 1 1 | 81 | | -0.617251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.278009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.187450
Printed all double excitations greater than 0.069733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5465 %
Double Excitation Contribution : 4.4535 %
||T1||/||T2|| : 4.6319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.639885 |
| 3 2 | 1 1 | 81 | | 0.639895 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.039280 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.011548 |
| 3 2 1 1 | 4 1 5 5 | 128 125 | 28152 | 0.009000 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | 0.009801 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.039276 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.011516 |
| 3 2 1 1 | 1 4 5 5 | 125 128 | 28827 | -0.009006 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | -0.009789 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.009975 |
| 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | 0.009963 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | 28180 | 0.009156 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.015986 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014066 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.009975 |
| 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.009963 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.015983 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.014066 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.015985 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.014069 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009974 |
| 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.009963 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | 38771 | -0.009157 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.015983 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014068 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.009974 |
| 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | 0.009963 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.009851 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.020838 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015948 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.022925 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.012582 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.018464 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | 0.015226 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | -0.015316 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.009831 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.038813 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.009852 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.037625 |
| 4 1 1 1 | 5 27 5 4 | 69 192 | 78267 | -0.009861 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.017489 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.026745 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.017882 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.032755 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023104 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | 0.015506 |
| 4 1 1 1 | 11 28 1 4 | 11 193 | 78351 | 0.008478 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.012762 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.010873 |
| 4 1 1 1 | 5 45 3 5 | 37 265 | 88601 | 0.008560 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.010215 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.009850 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.037628 |
| 4 1 1 1 | 8 46 1 5 | 8 266 | 88714 | 0.009861 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.017488 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.026745 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.017880 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.032752 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023106 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | -0.015506 |
| 4 1 1 1 | 13 46 4 5 | 61 266 | 88767 | -0.008477 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.012760 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.008536 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010872 |
| 3 1 2 1 | 18 26 1 4 | 98 191 | 78154 | -0.008561 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.010216 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.020840 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015947 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.022923 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.012581 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.018465 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | -0.015227 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | 0.015314 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.026746 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.019523 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.036157 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.026501 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | -0.016364 |
| 3 1 2 1 | 12 46 1 5 | 92 266 | 88798 | -0.009067 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.015218 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.009851 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.026745 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.019524 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.036159 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.026499 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | 0.016363 |
| 2 1 3 1 | 11 27 1 4 | 122 192 | 78320 | 0.009068 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.015220 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.008538 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.009833 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.038808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.008441
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4580451436 12.4640423891
2 0.8808226142 23.9684025771
3 0.8881606083 24.1680795539
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.559192744630849
@@ 4 2 -122.136415274023832
@@ 4 3 -122.129077279924317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5481 %
Double Excitation Contribution (+/-): 0.0602 % / 0.3918 %
||T1||/||T2|| : 14.8416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.991503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.024448 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.024173 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.019116 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.016147 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.016201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5122 %
Double Excitation Contribution (+/-): 0.4415 % / 1.0463 %
||T1||/||T2|| : 8.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.630498 |
| 2 3 | 2 1 | 113 | | 0.218411 |
| 3 2 | 1 1 | 81 | | 0.630488 |
| 3 2 | 2 1 | 82 | | 0.218412 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.019461 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005602 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | -0.005093 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.019477 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005598 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | 0.005092 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005260 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006463 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.008178 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007294 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.008178 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007293 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005261 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006463 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009191 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010070 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007039 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007737 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.010354 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.011100 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.005309 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.006090 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.008168 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008981 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | 0.007255 |
| 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | -0.007397 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | -0.006664 |
| 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | 0.007458 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.015098 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018515 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.015030 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.018151 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | 0.006804 |
| 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | -0.008517 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.011122 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.004985 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.008217 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012820 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.015489 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010595 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011134 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.007541 |
| 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.007512 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | -0.005914 |
| 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.006203 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005290 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (+) 88605 | -0.004892 |
| 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | 0.004981 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.015033 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.018154 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | 0.006804 |
| 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | -0.008517 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.011121 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.008216 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.015488 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011135 |
| 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.007513 |
| 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.006203 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005845 |
| 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007049 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012819 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005289 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (+) 78158 | -0.004892 |
| 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | 0.004981 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009191 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010070 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007038 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007736 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.010353 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.011099 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.005310 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.006090 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.008169 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.008982 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.007256 |
| 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.007398 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.006663 |
| 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.007458 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.012639 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.009390 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.017411 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.013096 |
| 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.008012 |
| 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.007503 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.004984 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.012641 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.009391 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.017412 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013094 |
| 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.008011 |
| 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.007504 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005844 |
| 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007049 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.015096 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018511 |
| 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.010596 |
| 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.007541 |
| 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.005914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.004879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9350 %
Double Excitation Contribution (+/-): 0.4698 % / 3.5952 %
||T1||/||T2|| : 4.8580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.641616 |
| 3 2 | 1 1 | 81 | | 0.641624 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.155428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040324
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -123.0172378882723621
Iter. 1: Coupled cluster CCSD energy : -123.0227186119624747
Iter. 2: Coupled cluster CCSD energy : -123.0276847551223653
Iter. 3: Coupled cluster CCSD energy : -123.0273385069795609
Iter. 4: Coupled cluster CCSD energy : -123.0272012394374173
Iter. 5: Coupled cluster CCSD energy : -123.0272123426112927
Iter. 6: Coupled cluster CCSD energy : -123.0272122130637769
Iter. 7: Coupled cluster CCSD energy : -123.0272117264241416
Iter. 8: Coupled cluster CCSD energy : -123.0272117622412225
Iter. 9: Coupled cluster CCSD energy : -123.0272118061199649
Iter. 10: Coupled cluster CCSD energy : -123.0272118131487389
CCSD energy converged to within 0.10D-07 is -123.027211813149
Final 2-norm of the CC vector function: 5.84269692D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.6020017519
Total RSTAR energy: -123.0172378883
Total CCSD energy: -123.0272118131
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2648277127 7.2063286408
2 0.3324170392 9.0455277718
3 0.4779308971 13.0051612673
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.762384100409719
@@ 1 2 -122.694794773941737
@@ 1 3 -122.549280916029744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0613 %
Double Excitation Contribution : 3.9387 %
||T1||/||T2|| : 4.9385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.965964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.084936 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072357 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.074056 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.063891 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.042888 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8535 %
Double Excitation Contribution : 4.1465 %
||T1||/||T2|| : 4.8080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081465 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.106557 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057315 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.071658 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.043865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195810
Printed all double excitations greater than 0.040726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5271 %
Double Excitation Contribution : 4.4729 %
||T1||/||T2|| : 4.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.966773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.050400 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.102540 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.046954 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.048647 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.065634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042299
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2455206919 6.6809578787
2 0.3005504900 8.1783948579
3 0.4430932403 12.0571804036
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.781691121252663
@@ 1 2 -122.726661323148377
@@ 1 3 -122.584118572811732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2442 %
Double Excitation Contribution (+/-): 0.0842 % / 0.6716 %
||T1||/||T2|| : 11.4591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.035627 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029750 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.022499 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.020692 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3094 %
Double Excitation Contribution (+/-): 0.0472 % / 0.6434 %
||T1||/||T2|| : 11.9914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.040469 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025879 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022232 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029572 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1471 %
Double Excitation Contribution (+/-): 0.0723 % / 0.7807 %
||T1||/||T2|| : 10.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.961002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.046900 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.032493 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021095 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.021268 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018471
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2667409820 7.2583913467
2 0.4382946483 11.9266040711
3 0.5330239103 14.5043184156
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.760470831114446
@@ 2 2 -122.588917164883142
@@ 2 3 -122.494187902872000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7530 %
Double Excitation Contribution : 5.2470 %
||T1||/||T2|| : 4.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.963350 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.100493 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.102023 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.078744 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060838 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.061042 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3749 %
Double Excitation Contribution : 3.6251 %
||T1||/||T2|| : 5.1561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.965878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039875 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.043313 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041155 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.051851 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.043313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0599 %
Double Excitation Contribution : 6.9401 %
||T1||/||T2|| : 3.6618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.950371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101981 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110160 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.057566 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.084108 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.077130 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.059650 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.056140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.192935
Printed all double excitations greater than 0.052688
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231364276 6.0718510630
2 0.3674241598 9.9981199812
3 0.5284723048 14.3804629300
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.804075385537786
@@ 2 2 -122.659787653317053
@@ 2 3 -122.498739508357914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3686 %
Double Excitation Contribution (+/-): 0.0520 % / 0.5794 %
||T1||/||T2|| : 12.5449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.886898 |
| 2 1 | 2 5 | 126 | | 0.418393 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.028344 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.032013 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021453 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022043 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019067 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1340 %
Double Excitation Contribution (+/-): 0.0698 % / 0.7962 %
||T1||/||T2|| : 10.6992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.425826 |
| 2 1 | 2 5 | 126 | | 0.866864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.038714 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029376 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025918 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020014 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9108 %
Double Excitation Contribution (+/-): 0.0716 % / 1.0176 %
||T1||/||T2|| : 9.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.967968 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.034223 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.044850 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.026916 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.023097 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025007 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.024809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020873
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2667409820 7.2583913467
2 0.4382946483 11.9266040711
3 0.5330239103 14.5043184157
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.760470831114361
@@ 3 2 -122.588917164882929
@@ 3 3 -122.494187902870920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7530 %
Double Excitation Contribution : 5.2470 %
||T1||/||T2|| : 4.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.963350 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.100493 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.102023 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.078744 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060838 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.061042 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3749 %
Double Excitation Contribution : 3.6251 %
||T1||/||T2|| : 5.1561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.965878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039875 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.043313 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041155 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.051851 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.043313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0599 %
Double Excitation Contribution : 6.9401 %
||T1||/||T2|| : 3.6618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.950371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101981 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110160 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.057566 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.084108 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.077130 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.059650 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.056140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.192935
Printed all double excitations greater than 0.052688
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231364276 6.0718510630
2 0.3674241598 9.9981199812
3 0.5284723048 14.3804629300
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.804075385537772
@@ 3 2 -122.659787653316727
@@ 3 3 -122.498739508357033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3686 %
Double Excitation Contribution (+/-): 0.0520 % / 0.5794 %
||T1||/||T2|| : 12.5449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.886898 |
| 3 1 | 2 5 | 126 | | 0.418393 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.028344 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.032013 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021453 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022043 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019067 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1340 %
Double Excitation Contribution (+/-): 0.0698 % / 0.7962 %
||T1||/||T2|| : 10.6992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.425826 |
| 3 1 | 2 5 | 126 | | 0.866864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.038714 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029376 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025918 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020014 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9108 %
Double Excitation Contribution (+/-): 0.0716 % / 1.0176 %
||T1||/||T2|| : 9.5296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.967968 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.034223 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.044850 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.026916 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.023097 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025007 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.024809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020873
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4626211936 12.5885630424
2 0.6660182715 18.1232790769
3 0.7545258389 20.5316924985
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.564590619561912
@@ 4 2 -122.361193541639025
@@ 4 3 -122.272685974252923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7120 %
Double Excitation Contribution : 9.2880 %
||T1||/||T2|| : 3.1252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.948882 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.123301 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.111463 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.111463 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.098089 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.084413 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074174 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.190486
Printed all double excitations greater than 0.060952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0747 %
Double Excitation Contribution : 93.9253 %
||T1||/||T2|| : 0.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.078072 |
| 3 2 | 1 1 | 81 | | 0.078072 |
| 4 1 | 1 5 | 65 | | -0.202317 |
| 4 1 | 3 5 | 67 | | 0.071070 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.641552 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.442326 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.442326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.049294
Printed all double excitations greater than 0.193830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2983 %
Double Excitation Contribution : 97.7017 %
||T1||/||T2|| : 0.1534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.105372 |
| 3 2 | 1 1 | 81 | | -0.105372 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.642832 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.642832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.030320
Printed all double excitations greater than 0.197688
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4556541152 12.3989791958
2 0.6392588859 17.3951191535
3 0.7603088651 20.6890566475
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.571557697939923
@@ 4 2 -122.387952927261480
@@ 4 3 -122.266902948009573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0818 %
Double Excitation Contribution (+/-): 0.0617 % / 0.8566 %
||T1||/||T2|| : 10.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.989315 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.037633 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.037884 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030310 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.025624 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.020866 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8230 %
Double Excitation Contribution (+/-): 0.2179 % / 94.9591 %
||T1||/||T2|| : 0.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.137787 |
| 2 3 | 2 1 | 113 | | 0.063396 |
| 3 2 | 1 1 | 81 | | -0.137787 |
| 3 2 | 2 1 | 82 | | -0.063396 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.627732 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.456625 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.456625 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.226397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.043923
Printed all double excitations greater than 0.195117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4540 %
Double Excitation Contribution (+/-): 0.2127 % / 87.3333 %
||T1||/||T2|| : 0.3772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.224005 |
| 3 2 | 1 1 | 81 | | -0.224005 |
| 4 1 | 1 5 | 65 | | 0.099909 |
| 4 1 | 2 5 | 66 | | 0.077357 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.604265 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.604265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.070580
Printed all double excitations greater than 0.187132
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -123.0272118131487389
Iter. 1: Coupled cluster CC3 energy : -123.0361480411133925
Iter. 2: Coupled cluster CC3 energy : -123.0362176669391800
Iter. 3: Coupled cluster CC3 energy : -123.0364242549249951
Iter. 4: Coupled cluster CC3 energy : -123.0364506218030130
Iter. 5: Coupled cluster CC3 energy : -123.0364423487797296
Iter. 6: Coupled cluster CC3 energy : -123.0364428929893137
Iter. 7: Coupled cluster CC3 energy : -123.0364430828572324
Iter. 8: Coupled cluster CC3 energy : -123.0364429891695153
Iter. 9: Coupled cluster CC3 energy : -123.0364429988152182
CC3 energy converged to within 0.10D-07 is -123.036442998815
Final 2-norm of the CC vector function: 4.61102641D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -122.6020017519
Total RSTAR energy: -123.0272118131
Total CC3 energy: -123.0364429988
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.477931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2633296504 7.1655642912
2 0.3310472542 9.0082540268
3 0.4763059178 12.9609433297
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.773113348403868
@@ 1 2 -122.705395744572598
@@ 1 3 -122.560137081054165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3621 %
Double Excitation Contribution : 4.6379 %
||T1||/||T2|| : 4.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.962138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.095463 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.076663 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079013 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.071300 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043389 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.053053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4012 %
Double Excitation Contribution : 4.5988 %
||T1||/||T2|| : 4.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.964387 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.087224 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111793 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059782 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.074469 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7166 %
Double Excitation Contribution : 5.2834 %
||T1||/||T2|| : 4.2340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.962606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.052243 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.108784 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049055 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050109 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.067561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045971
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= 0.476306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263330 7.165575
2 0.331048 9.008262
3 0.476307 12.960961
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.560136419706168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3621 %
Double Excitation Contribution : 4.6379 %
||T1||/||T2|| : 4.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.962138 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.095463 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.076663 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079013 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.071299 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043389 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.053053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195307
Printed all double excitations greater than 0.043072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4012 %
Double Excitation Contribution : 4.5988 %
||T1||/||T2|| : 4.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.964386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.087224 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111793 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059782 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.074469 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7166 %
Double Excitation Contribution : 5.2834 %
||T1||/||T2|| : 4.2340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.962606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.052243 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.108784 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049054 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050109 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.067561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045971
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= 0.331048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263424 7.168123
2 0.331107 9.009869
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.705336385032425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3968 %
Double Excitation Contribution : 4.6032 %
||T1||/||T2|| : 4.5524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.962337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.094862 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.076437 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.078772 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.070952 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043383 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.053015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4203 %
Double Excitation Contribution : 4.5797 %
||T1||/||T2|| : 4.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.964475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.086936 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111543 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059691 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.074393 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042801
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263465 7.169254
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.772977747981258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4125 %
Double Excitation Contribution : 4.5875 %
||T1||/||T2|| : 4.5605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.962422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.094599 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.076332 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.078653 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.070787 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043378 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042837
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.443093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2448263869 6.6620648774
2 0.3006581324 8.1813239575
3 0.4424243387 12.0389786642
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -122.791616611963121
@@ 1 2 -122.735784866381977
@@ 1 3 -122.594018660114685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1178 %
Double Excitation Contribution (+/-): 0.1021 % / 0.7800 %
||T1||/||T2|| : 10.5999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.038847 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032206 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023659 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021522 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2143 %
Double Excitation Contribution (+/-): 0.0571 % / 0.7286 %
||T1||/||T2|| : 11.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.043937 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027067 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024100 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030354 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.0865 % / 0.9182 %
||T1||/||T2|| : 9.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.961188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.052069 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.034324 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023084 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.021827 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
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= 0.442424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244826 6.662063
2 0.300658 8.181319
3 0.442424 12.038976
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 -122.594018741525929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1178 %
Double Excitation Contribution (+/-): 0.1021 % / 0.7800 %
||T1||/||T2|| : 10.5999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958817 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.038847 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032206 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023659 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021522 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2143 %
Double Excitation Contribution (+/-): 0.0571 % / 0.7286 %
||T1||/||T2|| : 11.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.043937 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027067 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024100 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030354 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.0865 % / 0.9182 %
||T1||/||T2|| : 9.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.961188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.052069 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.034324 |
| 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023084 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.021827 |
| 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
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= 0.300658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244885 6.663670
2 0.300672 8.181701
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -122.735771011328595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1226 %
Double Excitation Contribution (+/-): 0.1014 % / 0.7759 %
||T1||/||T2|| : 10.6291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.038703 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032095 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023611 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021495 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2177 %
Double Excitation Contribution (+/-): 0.0567 % / 0.7256 %
||T1||/||T2|| : 11.2617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.043798 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027028 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024044 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030325 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017690
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244914 6.664438
Converged root to diff. -0.000028 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -122.791529397905677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1251 %
Double Excitation Contribution (+/-): 0.1012 % / 0.7737 %
||T1||/||T2|| : 10.6445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.958852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.038624 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032039 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023590 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021479 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018707
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.533024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2654158536 7.2223327684
2 0.4370825474 11.8936211284
3 0.5308593254 14.4454170641
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.771027145189251
@@ 2 2 -122.599360451428382
@@ 2 3 -122.505583673445216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0044 %
Double Excitation Contribution : 5.9956 %
||T1||/||T2|| : 3.9597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.959329 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111627 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107894 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083193 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065485 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062456 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193912
Printed all double excitations greater than 0.048972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8511 %
Double Excitation Contribution : 4.1489 %
||T1||/||T2|| : 4.8065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.963334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041588 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.046057 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041997 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.063577 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2738 %
Double Excitation Contribution : 8.7262 %
||T1||/||T2|| : 3.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.940662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.117686 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.130985 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.064821 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.095548 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.083415 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.063683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191075
Printed all double excitations greater than 0.059080
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= 0.530859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265417 7.222358
2 0.437084 11.893657
3 0.530861 14.445468
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.505581806780796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0044 %
Double Excitation Contribution : 5.9956 %
||T1||/||T2|| : 3.9597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.959329 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111627 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107894 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083193 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065485 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062456 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193912
Printed all double excitations greater than 0.048972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8511 %
Double Excitation Contribution : 4.1489 %
||T1||/||T2|| : 4.8065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.963334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041588 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.046057 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041997 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.063577 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2738 %
Double Excitation Contribution : 8.7262 %
||T1||/||T2|| : 3.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.940662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.117686 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.130984 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.064821 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.095548 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.083416 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.063683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191075
Printed all double excitations greater than 0.059080
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= 0.437084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265467 7.223725
2 0.437149 11.895425
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.599294163203140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0279 %
Double Excitation Contribution : 5.9721 %
||T1||/||T2|| : 3.9679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.959458 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111233 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107700 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083051 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065347 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062431 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193936
Printed all double excitations greater than 0.048876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8665 %
Double Excitation Contribution : 4.1335 %
||T1||/||T2|| : 4.8159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.963419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041533 |
| 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.046008 |
| 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041975 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.063152 |
| 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040662
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265555 7.226107
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.770888446599514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0673 %
Double Excitation Contribution : 5.9327 %
||T1||/||T2|| : 3.9819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.959679 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.110572 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107400 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082814 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065110 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062398 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193977
Printed all double excitations greater than 0.048714
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.528472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231518412 6.0722704867
2 0.3670702100 9.9884885164
3 0.5275125806 14.3543475052
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -122.813291157664693
@@ 2 2 -122.669372788812780
@@ 2 3 -122.508930418256867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2775 %
Double Excitation Contribution (+/-): 0.0614 % / 0.6611 %
||T1||/||T2|| : 11.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.887735 |
| 2 1 | 2 5 | 126 | | 0.415399 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031499 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033923 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022805 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023705 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019540 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9905 %
Double Excitation Contribution (+/-): 0.0832 % / 0.9264 %
||T1||/||T2|| : 9.9023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.422633 |
| 2 1 | 2 5 | 126 | | 0.867563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043479 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030986 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027711 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021887 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7051 %
Double Excitation Contribution (+/-): 0.0854 % / 1.2095 %
||T1||/||T2|| : 8.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.967062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025465 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.037059 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.048747 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028350 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.024634 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025885 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022759
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= 0.527513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223152 6.072269
2 0.367070 9.988486
3 0.527513 14.354347
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 -122.508930430932750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2775 %
Double Excitation Contribution (+/-): 0.0614 % / 0.6611 %
||T1||/||T2|| : 11.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.887735 |
| 2 1 | 2 5 | 126 | | 0.415398 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031499 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033923 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022805 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023705 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019540 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9905 %
Double Excitation Contribution (+/-): 0.0832 % / 0.9264 %
||T1||/||T2|| : 9.9023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.422631 |
| 2 1 | 2 5 | 126 | | 0.867564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043479 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030986 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027711 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021887 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7051 %
Double Excitation Contribution (+/-): 0.0854 % / 1.2095 %
||T1||/||T2|| : 8.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 5 | 127 | | 0.967062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025465 |
| 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.037059 |
| 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.048747 |
| 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028350 |
| 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.024634 |
| 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025885 |
| 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022759
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= 0.367070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223200 6.073569
2 0.367135 9.990246
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.669308197148268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2817 %
Double Excitation Contribution (+/-): 0.0610 % / 0.6573 %
||T1||/||T2|| : 11.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.887773 |
| 2 1 | 2 5 | 126 | | 0.415415 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031330 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033828 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022747 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023635 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019531 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9973 %
Double Excitation Contribution (+/-): 0.0825 % / 0.9202 %
||T1||/||T2|| : 9.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.422579 |
| 2 1 | 2 5 | 126 | | 0.867650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043282 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030923 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027638 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021814 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020027
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223240 6.074665
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -122.813203170059538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2846 %
Double Excitation Contribution (+/-): 0.0607 % / 0.6547 %
||T1||/||T2|| : 11.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.887826 |
| 2 1 | 2 5 | 126 | | 0.415372 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031215 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033758 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022704 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023586 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019520 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016916
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.533024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2654158536 7.2223327684
2 0.4370825474 11.8936211284
3 0.5308593254 14.4454170641
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.771027145189251
@@ 3 2 -122.599360451428424
@@ 3 3 -122.505583673446012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0044 %
Double Excitation Contribution : 5.9956 %
||T1||/||T2|| : 3.9597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.959329 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111627 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107894 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083193 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065485 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062456 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193912
Printed all double excitations greater than 0.048972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8511 %
Double Excitation Contribution : 4.1489 %
||T1||/||T2|| : 4.8065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.963334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041588 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.046057 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041997 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.063577 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2738 %
Double Excitation Contribution : 8.7262 %
||T1||/||T2|| : 3.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.940662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.117686 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.130985 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.064821 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.095548 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.083415 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.063683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191075
Printed all double excitations greater than 0.059080
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= 0.530859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265417 7.222358
2 0.437084 11.893657
3 0.530861 14.445468
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.505581806781578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0044 %
Double Excitation Contribution : 5.9956 %
||T1||/||T2|| : 3.9597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.959329 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111627 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107894 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083193 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065485 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062456 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193912
Printed all double excitations greater than 0.048972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8511 %
Double Excitation Contribution : 4.1489 %
||T1||/||T2|| : 4.8065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.963334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041588 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.046057 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041997 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.063577 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2738 %
Double Excitation Contribution : 8.7262 %
||T1||/||T2|| : 3.2342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.940662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.117686 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.130984 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.064821 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.095548 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.083416 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.063683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191075
Printed all double excitations greater than 0.059080
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= 0.437084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265467 7.223725
2 0.437149 11.895425
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.599294163203183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0279 %
Double Excitation Contribution : 5.9721 %
||T1||/||T2|| : 3.9679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.959458 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111233 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107700 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083051 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065347 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062431 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193936
Printed all double excitations greater than 0.048876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8665 %
Double Excitation Contribution : 4.1335 %
||T1||/||T2|| : 4.8159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.963419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041533 |
| 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.046008 |
| 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041975 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.063152 |
| 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040662
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265555 7.226107
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.770888446599528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0673 %
Double Excitation Contribution : 5.9327 %
||T1||/||T2|| : 3.9819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.959679 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.110572 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107400 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082814 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065110 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062398 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193977
Printed all double excitations greater than 0.048714
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.528472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231518412 6.0722704867
2 0.3670702100 9.9884885164
3 0.5275125806 14.3543475051
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -122.813291157664679
@@ 3 2 -122.669372788812851
@@ 3 3 -122.508930418257577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2775 %
Double Excitation Contribution (+/-): 0.0614 % / 0.6611 %
||T1||/||T2|| : 11.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.887735 |
| 3 1 | 2 5 | 126 | | 0.415399 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031499 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033923 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022805 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023705 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019540 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9905 %
Double Excitation Contribution (+/-): 0.0832 % / 0.9264 %
||T1||/||T2|| : 9.9023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.422633 |
| 3 1 | 2 5 | 126 | | 0.867563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043479 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030986 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027711 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021887 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7051 %
Double Excitation Contribution (+/-): 0.0854 % / 1.2095 %
||T1||/||T2|| : 8.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.967062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025465 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.037059 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.048747 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028350 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.024634 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025885 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022759
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= 0.527513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223152 6.072269
2 0.367070 9.988486
3 0.527513 14.354347
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 -122.508930430933461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2775 %
Double Excitation Contribution (+/-): 0.0614 % / 0.6611 %
||T1||/||T2|| : 11.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.887735 |
| 3 1 | 2 5 | 126 | | 0.415398 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031499 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033923 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022805 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023705 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019540 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9905 %
Double Excitation Contribution (+/-): 0.0832 % / 0.9264 %
||T1||/||T2|| : 9.9023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.422631 |
| 3 1 | 2 5 | 126 | | 0.867564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043479 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030986 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027711 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021887 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7051 %
Double Excitation Contribution (+/-): 0.0854 % / 1.2095 %
||T1||/||T2|| : 8.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 5 | 127 | | 0.967062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025465 |
| 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.037059 |
| 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.048747 |
| 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028350 |
| 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.024634 |
| 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025885 |
| 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022759
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= 0.367070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223200 6.073569
2 0.367135 9.990246
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.669308197148339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2817 %
Double Excitation Contribution (+/-): 0.0610 % / 0.6573 %
||T1||/||T2|| : 11.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.887773 |
| 3 1 | 2 5 | 126 | | 0.415415 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031330 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033828 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022747 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023635 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019531 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9973 %
Double Excitation Contribution (+/-): 0.0825 % / 0.9202 %
||T1||/||T2|| : 9.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.422579 |
| 3 1 | 2 5 | 126 | | 0.867650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043282 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030923 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027638 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021814 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020027
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223240 6.074665
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -122.813203170059523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2846 %
Double Excitation Contribution (+/-): 0.0607 % / 0.6547 %
||T1||/||T2|| : 11.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.887826 |
| 3 1 | 2 5 | 126 | | 0.415372 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031215 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033758 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022704 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023586 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019520 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016916
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.754526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4589940915 12.4898645728
2 0.6233898527 16.9633007947
3 0.7108195291 19.3423833098
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.577448907354878
@@ 4 2 -122.413053146105483
@@ 4 3 -122.325623469731511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3606 %
Double Excitation Contribution : 12.6394 %
||T1||/||T2|| : 2.6290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.930904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.160371 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.137468 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.137468 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.112097 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089398 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074888 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.186934
Printed all double excitations greater than 0.071104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5727 %
Double Excitation Contribution : 92.4273 %
||T1||/||T2|| : 0.2862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.063239 |
| 3 2 | 1 1 | 81 | | 0.063239 |
| 4 1 | 1 5 | 65 | | -0.250021 |
| 4 1 | 3 5 | 67 | | 0.058948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.650546 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.422167 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.422167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.055037
Printed all double excitations greater than 0.192278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3056 %
Double Excitation Contribution : 98.6944 %
||T1||/||T2|| : 0.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.078930 |
| 3 2 | 1 1 | 81 | | -0.078930 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.642575 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.642575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.022853
Printed all double excitations greater than 0.198690
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= 0.710820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459051 12.491406
2 0.623922 16.977788
3 0.711344 19.356651
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= 0.711344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459050 12.491389
2 0.623916 16.977617
3 0.711338 19.356483
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.325105310906196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4107 %
Double Excitation Contribution : 12.5893 %
||T1||/||T2|| : 2.6350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.931175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.159745 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.137122 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.137122 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.111958 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089358 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074908 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.186987
Printed all double excitations greater than 0.070963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5508 %
Double Excitation Contribution : 92.4492 %
||T1||/||T2|| : 0.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.063413 |
| 3 2 | 1 1 | 81 | | 0.063413 |
| 4 1 | 1 5 | 65 | | -0.249429 |
| 4 1 | 3 5 | 67 | | 0.059143 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.649931 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.422703 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.422703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.054957
Printed all double excitations greater than 0.192301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3106 %
Double Excitation Contribution : 98.6894 %
||T1||/||T2|| : 0.1152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.079083 |
| 3 2 | 1 1 | 81 | | -0.079083 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.642523 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.642523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
Printed all single excitations greater than 0.022897
Printed all double excitations greater than 0.198685
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= 0.623916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459154 12.494220
2 0.624932 17.005258
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= 0.624932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459153 12.494191
2 0.624920 17.004948
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.411522654960493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5098 %
Double Excitation Contribution : 12.4902 %
||T1||/||T2|| : 2.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.931710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.158565 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.136451 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.136451 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.111710 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089173 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074893 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.187093
Printed all double excitations greater than 0.070683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5094 %
Double Excitation Contribution : 92.4906 %
||T1||/||T2|| : 0.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.063706 |
| 3 2 | 1 1 | 81 | | 0.063706 |
| 4 1 | 1 5 | 65 | | -0.248317 |
| 4 1 | 3 5 | 67 | | 0.059532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.648817 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.423656 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.423656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.054806
Printed all double excitations greater than 0.192344
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459339 12.499258
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459339 12.499253
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 -122.577103884289102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6791 %
Double Excitation Contribution : 12.3209 %
||T1||/||T2|| : 2.6676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.932623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.156543 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.135285 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.135285 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.111270 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.088901 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074878 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.187274
Printed all double excitations greater than 0.070202
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.760309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4551701634 12.3858101968
2 0.5940148874 16.1639673262
3 0.7171914250 19.5157714167
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.581272835429502
@@ 4 2 -122.442428111463784
@@ 4 3 -122.319251573854487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9244 %
Double Excitation Contribution (+/-): 0.0741 % / 1.0016 %
||T1||/||T2|| : 9.5900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.041998 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040270 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032201 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027620 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021367 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2702 %
Double Excitation Contribution (+/-): 0.2462 % / 96.4837 %
||T1||/||T2|| : 0.1839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.113296 |
| 2 3 | 2 1 | 113 | | 0.051485 |
| 3 2 | 1 1 | 81 | | -0.113296 |
| 3 2 | 2 1 | 82 | | -0.051485 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.644668 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.446705 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.446705 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.214481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.036167
Printed all double excitations greater than 0.196703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9738 %
Double Excitation Contribution (+/-): 0.2366 % / 91.7896 %
||T1||/||T2|| : 0.2944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.167609 |
| 3 2 | 1 1 | 81 | | -0.167609 |
| 4 1 | 1 5 | 65 | | 0.115796 |
| 4 1 | 2 5 | 66 | | 0.066300 |
| 4 1 | 3 5 | 67 | | 0.056730 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.616952 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.616952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.056476
Printed all double excitations greater than 0.191861
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= 0.717191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455182 12.386132
2 0.594568 16.179010
3 0.717703 19.529679
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= 0.717703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455182 12.386134
2 0.594562 16.178842
3 0.717697 19.529529
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 -122.318745990951371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9262 %
Double Excitation Contribution (+/-): 0.0739 % / 0.9999 %
||T1||/||T2|| : 9.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988550 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.041947 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040242 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032182 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027602 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021365 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2855 %
Double Excitation Contribution (+/-): 0.2459 % / 96.4686 %
||T1||/||T2|| : 0.1843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.113551 |
| 2 3 | 2 1 | 113 | | 0.051644 |
| 3 2 | 1 1 | 81 | | -0.113551 |
| 3 2 | 2 1 | 82 | | -0.051644 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.643963 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.447048 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.447048 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.214931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.036252
Printed all double excitations greater than 0.196687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0068 %
Double Excitation Contribution (+/-): 0.2360 % / 91.7572 %
||T1||/||T2|| : 0.2950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.168099 |
| 3 2 | 1 1 | 81 | | -0.168099 |
| 4 1 | 1 5 | 65 | | 0.115656 |
| 4 1 | 2 5 | 66 | | 0.066420 |
| 4 1 | 3 5 | 67 | | 0.056786 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.616789 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.616789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.056593
Printed all double excitations greater than 0.191826
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= 0.594562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455218 12.387114
2 0.596047 16.219272
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= 0.596047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455218 12.387121
2 0.596031 16.218823
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.440412210978408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9322 %
Double Excitation Contribution (+/-): 0.0735 % / 0.9943 %
||T1||/||T2|| : 9.6254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988582 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.041744 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040140 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032102 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027525 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021356 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3251 %
Double Excitation Contribution (+/-): 0.2451 % / 96.4298 %
||T1||/||T2|| : 0.1855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.114185 |
| 2 3 | 2 1 | 113 | | 0.052095 |
| 3 2 | 1 1 | 81 | | -0.114185 |
| 3 2 | 2 1 | 82 | | -0.052095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.642122 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.447889 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.447889 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.216301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.036470
Printed all double excitations greater than 0.196647
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455260 12.388252
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.581183115335264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9383 %
Double Excitation Contribution (+/-): 0.0730 % / 0.9886 %
||T1||/||T2|| : 9.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988614 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.041545 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040041 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032022 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027448 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021344 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020607
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -122.6020017519
Total MP2 energy: -123.0155203954
Total CC2 energy: -123.0172378883
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2657838 | 7.23234 | 58332.794 | 97.45 |
| ^1A1 | 2 | 0.3353804 | 9.12617 | 73607.494 | 97.69 |
| ^1A1 | 3 | 0.4805730 | 13.07706 | 105473.570 | 97.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2449944 | 6.66664 | 53770.045 | 99.49 |
| ^3A1 | 2 | 0.3003024 | 8.17164 | 65908.755 | 99.59 |
| ^3A1 | 3 | 0.4435886 | 12.07066 | 97356.451 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2691853 | 7.32490 | 59079.336 | 96.68 |
| ^1B1 | 2 | 0.4393624 | 11.95566 | 96428.900 | 97.71 |
| ^1B1 | 3 | 0.5377894 | 14.63399 | 118031.126 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2228665 | 6.06451 | 48913.552 | 99.63 |
| ^3B1 | 2 | 0.3682220 | 10.01983 | 80815.382 | 99.50 |
| ^3B1 | 3 | 0.5311051 | 14.45210 | 116564.090 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2691853 | 7.32490 | 59079.336 | 96.68 |
| ^1B2 | 2 | 0.4393624 | 11.95566 | 96428.900 | 97.71 |
| ^1B2 | 3 | 0.5377894 | 14.63399 | 118031.126 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2228665 | 6.06451 | 48913.552 | 99.63 |
| ^3B2 | 2 | 0.3682220 | 10.01983 | 80815.382 | 99.50 |
| ^3B2 | 3 | 0.5311051 | 14.45210 | 116564.090 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4714701 | 12.82935 | 103475.719 | 96.31 |
| ^1A2 | 2 | 0.8875396 | 24.15118 | 194792.415 | 87.84 |
| ^1A2 | 3 | 0.8919600 | 24.27146 | 195762.580 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4580451 | 12.46404 | 100529.288 | 99.55 |
| ^3A2 | 2 | 0.8808226 | 23.96840 | 193318.217 | 98.51 |
| ^3A2 | 3 | 0.8881606 | 24.16808 | 194928.720 | 95.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.7514541201
2 ^1A1 -122.6818574667
3 ^1A1 -122.5366649380
1 ^3A1 -122.7722435335
2 ^3A1 -122.7169354999
3 ^3A1 -122.5736492536
1 ^1B1 -122.7480526240
2 ^1B1 -122.5778754884
3 ^1B1 -122.4794485033
1 ^3B1 -122.7943713430
2 ^3B1 -122.6490159089
3 ^3B1 -122.4861328096
1 ^1B2 -122.7480526240
2 ^1B2 -122.5778754884
3 ^1B2 -122.4794485033
1 ^3B2 -122.7943713430
2 ^3B2 -122.6490159089
3 ^3B2 -122.4861328096
1 ^1A2 -122.5457678170
2 ^1A2 -122.1296983342
3 ^1A2 -122.1252779352
1 ^3A2 -122.5591927446
2 ^3A2 -122.1364152740
3 ^3A2 -122.1290772799
Total SCF energy: -122.6020017519
Total RSTAR energy: -123.0172378883
Total CCSD energy: -123.0272118131
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2648277 | 7.20633 | 58122.964 | 96.06 |
| ^1A1 | 2 | 0.3324170 | 9.04553 | 72957.106 | 95.85 |
| ^1A1 | 3 | 0.4779309 | 13.00516 | 104893.706 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2455207 | 6.68096 | 53885.563 | 99.24 |
| ^3A1 | 2 | 0.3005505 | 8.17839 | 65963.207 | 99.31 |
| ^3A1 | 3 | 0.4430932 | 12.05718 | 97247.725 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2667410 | 7.25839 | 58542.878 | 94.75 |
| ^1B1 | 2 | 0.4382946 | 11.92660 | 96194.555 | 96.37 |
| ^1B1 | 3 | 0.5330239 | 14.50432 | 116985.225 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2231364 | 6.07185 | 48972.785 | 99.37 |
| ^3B1 | 2 | 0.3674242 | 9.99812 | 80640.281 | 99.13 |
| ^3B1 | 3 | 0.5284723 | 14.38046 | 115986.263 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2667410 | 7.25839 | 58542.878 | 94.75 |
| ^1B2 | 2 | 0.4382946 | 11.92660 | 96194.555 | 96.37 |
| ^1B2 | 3 | 0.5330239 | 14.50432 | 116985.225 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2231364 | 6.07185 | 48972.785 | 99.37 |
| ^3B2 | 2 | 0.3674242 | 9.99812 | 80640.281 | 99.13 |
| ^3B2 | 3 | 0.5284723 | 14.38046 | 115986.263 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4626212 | 12.58856 | 101533.615 | 90.71 |
| ^1A2 | 2 | 0.6660183 | 18.12328 | 146174.113 | 6.07 |
| ^1A2 | 3 | 0.7545258 | 20.53169 | 165599.279 | 2.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4556541 | 12.39898 | 100004.518 | 99.08 |
| ^3A2 | 2 | 0.6392589 | 17.39512 | 140301.107 | 4.82 |
| ^3A2 | 3 | 0.7603089 | 20.68906 | 166868.506 | 12.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.7623841004
2 ^1A1 -122.6947947739
3 ^1A1 -122.5492809160
1 ^3A1 -122.7816911213
2 ^3A1 -122.7266613231
3 ^3A1 -122.5841185728
1 ^1B1 -122.7604708311
2 ^1B1 -122.5889171649
3 ^1B1 -122.4941879029
1 ^3B1 -122.8040753855
2 ^3B1 -122.6597876533
3 ^3B1 -122.4987395084
1 ^1B2 -122.7604708311
2 ^1B2 -122.5889171649
3 ^1B2 -122.4941879029
1 ^3B2 -122.8040753855
2 ^3B2 -122.6597876533
3 ^3B2 -122.4987395084
1 ^1A2 -122.5645906196
2 ^1A2 -122.3611935416
3 ^1A2 -122.2726859743
1 ^3A2 -122.5715576979
2 ^3A2 -122.3879529273
3 ^3A2 -122.2669029480
Total SCF energy: -122.6020017519
Total RSTAR energy: -123.0272118131
Total CC3 energy: -123.0364429988
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2634653 | 7.16925 | 57823.938 | 95.41 |
| ^1A1 | 2 | 0.3311066 | 9.00987 | 72669.501 | 95.42 |
| ^1A1 | 3 | 0.4763066 | 12.96096 | 104537.210 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2449136 | 6.66444 | 53752.322 | 99.13 |
| ^3A1 | 2 | 0.3006720 | 8.18170 | 65989.873 | 99.22 |
| ^3A1 | 3 | 0.4424243 | 12.03898 | 97100.900 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2655546 | 7.22611 | 58282.487 | 94.07 |
| ^1B1 | 2 | 0.4371488 | 11.89542 | 95943.079 | 95.87 |
| ^1B1 | 3 | 0.5308612 | 14.44547 | 116510.563 | 91.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2232398 | 6.07466 | 48995.479 | 99.28 |
| ^3B1 | 2 | 0.3671348 | 9.99025 | 80576.775 | 99.00 |
| ^3B1 | 3 | 0.5275126 | 14.35435 | 115775.625 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2655546 | 7.22611 | 58282.487 | 94.07 |
| ^1B2 | 2 | 0.4371488 | 11.89542 | 95943.079 | 95.87 |
| ^1B2 | 3 | 0.5308612 | 14.44547 | 116510.563 | 91.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2232398 | 6.07466 | 48995.479 | 99.28 |
| ^3B2 | 2 | 0.3671348 | 9.99025 | 80576.775 | 99.00 |
| ^3B2 | 3 | 0.5275126 | 14.35435 | 115775.625 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4593391 | 12.49925 | 100813.282 | 87.68 |
| ^1A2 | 2 | 0.6249203 | 17.00495 | 137154.161 | 7.51 |
| ^1A2 | 3 | 0.7113377 | 19.35648 | 156120.575 | 1.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4552599 | 12.38825 | 99917.994 | 98.94 |
| ^3A2 | 2 | 0.5960308 | 16.21882 | 130813.636 | 3.33 |
| ^3A2 | 3 | 0.7176970 | 19.52953 | 157516.285 | 8.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -122.7729777480
2 ^1A1 -122.7053363850
3 ^1A1 -122.5601364197
1 ^3A1 -122.7915293979
2 ^3A1 -122.7357710113
3 ^3A1 -122.5940187415
1 ^1B1 -122.7708884466
2 ^1B1 -122.5992941632
3 ^1B1 -122.5055818068
1 ^3B1 -122.8132031701
2 ^3B1 -122.6693081971
3 ^3B1 -122.5089304309
1 ^1B2 -122.7708884466
2 ^1B2 -122.5992941632
3 ^1B2 -122.5055818068
1 ^3B2 -122.8132031701
2 ^3B2 -122.6693081971
3 ^3B2 -122.5089304309
1 ^1A2 -122.5771038843
2 ^1A2 -122.4115226550
3 ^1A2 -122.3251053109
1 ^3A2 -122.5811831153
2 ^3A2 -122.4404122110
3 ^3A2 -122.3187459910
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 55762.499 14042.281
Date and time (Linux) : Wed Jan 22 13:33:58 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 29 minutes 29 seconds
Total wall time used in DALTON: 3 hours 54 minutes 4 seconds
Date and time (Linux) : Wed Jan 22 13:33:58 2020
Host name : nazare040.cluster
Reference in New Issue Copy Permalink