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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 13:24:35 2020
Host name : nazare073.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.700
*******************************************************************
*********** 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 0.99058294 Isotope 1
5 : 0.00000000 0.00000000 -1.70941706 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7094170638
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9905829362
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.228987 0.000000 1.000000 0.000000
IC 14.228987 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35517.57 MHz ( 1.184739 cm-1)
@ Nuclear repulsion energy : 16.666666666667 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 0.36816111 0.93577213 3.12139985
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.34 seconds
Total CPU time used in HERMIT: 4.71 seconds
Total wall time used in HERMIT: 1.21 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
-26.383992 -7.699447 -1.693588 -0.800667 -0.409118
-0.198288
Huckel EWMO eigenvalues for symmetry : 2
-0.757554 -0.282346
Huckel EWMO eigenvalues for symmetry : 3
-0.757554 -0.282346
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:24:36 2020
Host name : nazare073.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.13 seconds
WALL time used in FORMSUP is 0.55 seconds
@ 1 -124.005531403 1.72D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993692
@ MULPOP B 0.51; F -0.51;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.128199839 4.67D-01 -1.23D-01 5 1 1 0
Virial theorem: -V/T = 2.007077
@ MULPOP B 0.30; F -0.30;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.139659904 2.06D-01 -1.15D-02 5 1 1 0
Virial theorem: -V/T = 2.000077
@ MULPOP B 0.33; F -0.33;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.142141370 5.69D-02 -2.48D-03 5 1 1 0
Virial theorem: -V/T = 2.002796
@ MULPOP B 0.31; F -0.31;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.142572332 1.85D-02 -4.31D-04 5 1 1 0
Virial theorem: -V/T = 2.002431
@ MULPOP B 0.32; F -0.32;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.142636081 3.90D-03 -6.37D-05 5 1 1 0
Virial theorem: -V/T = 2.002443
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 7 -124.142638374 4.64D-04 -2.29D-06 5 1 1 0
Virial theorem: -V/T = 2.002457
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 8 -124.142638417 6.45D-05 -4.22D-08 5 1 1 0
Virial theorem: -V/T = 2.002456
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 9 -124.142638417 6.24D-06 -6.63D-10 5 1 1 0
Virial theorem: -V/T = 2.002456
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 10 -124.142638417 1.13D-06 -5.51D-12 5 1 1 0
Virial theorem: -V/T = 2.002456
@ MULPOP B 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 11 -124.142638417 3.02D-07 -1.14D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.142638417365 3.02D-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 -26.33455146 -7.74790351 -1.61837382 -0.78402740 -0.42680354
0.11940351 0.14239744 0.35417165 0.36824242 0.44134295
0.49310695 0.63229713 0.76193050 1.06764286 1.08739195
1.14542950 1.17487879 1.28139351 1.51325457 1.83770850
1.84820136 2.18317929 2.30744942 2.39812530 2.59829434
2 B1 -0.68610927 0.05962826 0.21202671 0.43773446 0.65208071
0.73024008 1.12239409 1.20485526 1.41359722 1.52127322
2.16991258 2.43180559 2.50583617 3.35087995 3.84354333
3.91500404 4.04136858 4.15486125 4.60857346 4.99399304
5.31719533
3 B2 -0.68610927 0.05962826 0.21202671 0.43773446 0.65208071
0.73024008 1.12239409 1.20485526 1.41359722 1.52127322
2.16991258 2.43180559 2.50583617 3.35087995 3.84354333
3.91500404 4.04136858 4.15486125 4.60857346 4.99399304
5.31719533
4 A2 0.36824242 1.06764286 1.17487879 1.83770850 2.39812530
3.37322009 3.47268042 3.92648935 4.99060488 5.13312518
5.52186836 11.93836862 12.07280055 14.97061384 15.46638341
31.43471464
E(LUMO) : 0.05962826 au (symmetry 3)
- E(HOMO) : -0.42680354 au (symmetry 1)
------------------------------------------
gap : 0.48643180 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.991 1.173
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.142638417365
@ Nuclear repulsion: 16.666666666667
@ Electronic energy: -140.809305084031
@ Final gradient norm: 0.000000302454
Date and time (Linux) : Wed Jan 22 13:24:38 2020
Host name : nazare073.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0001 0.9995 -0.0087 0.0055 -0.0023 -0.1296 -0.0873
2 B :s 0.0003 -0.0029 0.1496 -0.4736 -0.8153 -0.7795 -0.6789
3 B :s -0.0001 -0.0081 0.0052 -0.0704 0.0612 -3.9998 -2.6364
4 B :s -0.0001 0.0132 -0.0536 0.1865 -0.1226 4.0525 3.5289
5 B :s -0.0000 0.0008 -0.0307 0.1447 -0.1506 7.6090 3.8300
6 B :pz 0.0002 0.0322 0.1470 -0.2988 0.5186 0.2618 -0.0832
7 B :pz -0.0002 -0.0185 -0.0030 -0.0207 -0.0135 0.2415 -0.6571
8 B :pz 0.0003 -0.0195 -0.0698 0.1836 -0.0454 -1.5815 3.1638
9 B :pz -0.0000 -0.0081 -0.0333 0.0841 -0.0834 0.6437 -1.6017
10 B :dxx -0.0000 0.0007 -0.0023 0.0049 -0.0046 0.1659 0.1133
11 B :dyy -0.0000 0.0007 -0.0023 0.0049 -0.0046 0.1659 0.1133
12 B :dzz -0.0000 0.0007 0.0060 -0.0038 0.0018 0.1807 0.1111
13 B :dxx 0.0000 -0.0028 -0.0029 -0.0093 0.0136 -1.3185 -0.9150
14 B :dyy 0.0000 -0.0028 -0.0029 -0.0093 0.0136 -1.3185 -0.9150
15 B :dzz -0.0002 -0.0043 0.0064 -0.0468 0.0391 -1.4551 -0.8658
16 B :dxx -0.0000 -0.0005 -0.0028 -0.0081 0.0127 -1.4134 -0.8275
17 B :dyy -0.0000 -0.0005 -0.0028 -0.0081 0.0127 -1.4134 -0.8275
18 B :dzz 0.0000 -0.0008 0.0009 -0.0011 0.0244 -1.6096 -0.7660
19 B :fxxz -0.0000 0.0008 -0.0006 0.0005 -0.0005 0.0041 -0.0155
20 B :fyyz -0.0000 0.0008 -0.0006 0.0005 -0.0005 0.0041 -0.0155
21 B :fzzz -0.0000 0.0006 0.0023 -0.0028 0.0006 0.0020 -0.0166
22 B :fxxz -0.0000 0.0006 0.0010 -0.0079 -0.0022 0.1304 -0.3085
23 B :fyyz -0.0000 0.0006 0.0010 -0.0079 -0.0022 0.1304 -0.3085
24 B :fzzz -0.0001 0.0003 0.0036 -0.0116 -0.0012 0.0904 -0.3018
25 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0008 0.0535 0.0383
26 B :g500 -0.0000 0.0002 -0.0001 0.0010 -0.0016 0.1071 0.0765
27 B :g500 0.0000 0.0003 -0.0002 0.0026 -0.0021 0.1164 0.0733
28 B :g500 -0.0000 0.0001 -0.0001 0.0005 -0.0008 0.0535 0.0383
29 B :g500 0.0000 0.0003 -0.0002 0.0026 -0.0021 0.1164 0.0733
30 B :g500 0.0000 0.0001 0.0006 0.0013 -0.0011 0.0592 0.0349
31 F :s 1.0017 -0.0000 -0.0084 0.0001 0.0002 -0.0021 0.0074
32 F :s 0.0068 0.0012 0.9249 0.1998 0.0754 -0.1303 0.1514
33 F :s 0.0000 -0.0007 0.0058 0.0152 -0.0034 -0.0078 -0.0570
34 F :s -0.0023 0.0013 -0.0058 0.0013 0.0092 -0.1110 0.0516
35 F :s -0.0030 0.0037 -0.0234 0.0351 0.0300 0.6511 0.1969
36 F :pz -0.0047 -0.0015 -0.0679 0.8294 -0.2785 -0.0321 -0.0982
37 F :pz 0.0026 0.0018 -0.0014 0.0056 -0.0011 -0.0357 0.0693
38 F :pz 0.0019 -0.0063 -0.0026 -0.0507 0.0066 0.1919 -0.2817
39 F :pz 0.0011 -0.0007 0.0086 -0.0108 -0.0224 -0.4348 0.1805
46 F :dxx 0.0002 -0.0004 0.0039 0.0100 -0.0029 -0.0296 -0.0367
47 F :dyy 0.0002 -0.0004 0.0039 0.0100 -0.0029 -0.0296 -0.0367
48 F :dzz 0.0003 0.0010 0.0090 -0.0031 0.0006 0.0041 -0.0300
52 F :fxxz -0.0000 0.0007 0.0000 0.0044 -0.0007 -0.0227 0.0270
53 F :fyyz -0.0000 0.0007 0.0000 0.0044 -0.0007 -0.0227 0.0270
54 F :fzzz -0.0001 0.0004 -0.0012 0.0070 -0.0019 -0.0249 0.0271
Orbital 8 9 10 11 12 13 14
1 B :s 0.1107 -0.0000 -0.0856 0.3063 -0.0410 -0.0203 -0.0000
2 B :s 0.5509 0.0000 -0.0337 0.7675 -0.1279 -0.3486 -0.0000
3 B :s 3.7212 -0.0000 -3.4000 10.2994 -1.2141 -0.5897 -0.0000
4 B :s -6.4346 0.0000 9.9295 -15.0196 0.9000 3.5625 0.0000
5 B :s -3.7391 -0.0000 -0.0268 -10.0196 1.9556 -1.7382 -0.0000
6 B :pz 0.3506 -0.0000 0.5093 0.0947 -0.9336 -1.1392 -0.0000
7 B :pz -0.8415 0.0000 -0.9818 -0.1581 -2.5197 -1.2380 0.0000
8 B :pz 2.9173 0.0000 7.8144 1.7722 9.8493 7.1284 0.0000
9 B :pz -1.2174 0.0000 -1.1524 0.2001 -0.3769 -1.0544 0.0000
10 B :dxx -0.1320 -0.1312 0.1485 -0.4432 0.0005 0.1044 -0.3432
11 B :dyy -0.1320 0.1312 0.1485 -0.4432 0.0005 0.1044 0.3432
12 B :dzz -0.1802 -0.0000 0.0713 -0.4200 0.2109 -0.1894 -0.0000
13 B :dxx 1.1637 0.7519 -1.1947 3.4967 -0.0654 -0.7396 2.3894
14 B :dyy 1.1637 -0.7519 -1.1947 3.4967 -0.0654 -0.7396 -2.3894
15 B :dzz 1.2225 0.0000 -0.5931 3.4769 -1.5178 1.2329 -0.0000
16 B :dxx 1.2576 -0.6628 -0.6549 2.7581 -0.6199 0.4322 -0.5716
17 B :dyy 1.2576 0.6628 -0.6549 2.7581 -0.6199 0.4322 0.5716
18 B :dzz 0.2275 0.0000 1.0074 3.7186 0.3108 -0.0418 0.0000
19 B :fxxz -0.0234 0.0008 -0.0045 0.0043 -0.0488 -0.0226 -0.0110
20 B :fyyz -0.0234 -0.0008 -0.0045 0.0043 -0.0488 -0.0226 0.0110
21 B :fzzz -0.0311 0.0000 -0.0028 0.0074 -0.0641 -0.0103 0.0000
22 B :fxxz -0.3255 -0.0091 -0.5386 -0.1011 -1.0787 -0.6139 0.1147
23 B :fyyz -0.3255 0.0091 -0.5386 -0.1011 -1.0787 -0.6139 -0.1147
24 B :fzzz -0.4728 0.0000 -0.2674 0.0118 -1.1782 -0.4599 0.0000
25 B :g500 -0.0419 -0.0630 0.0495 -0.1461 -0.0093 0.0489 -0.1813
26 B :g500 -0.0838 0.0000 0.0990 -0.2922 -0.0186 0.0978 0.0000
27 B :g500 -0.0978 -0.0629 0.0616 -0.2843 0.0900 -0.0502 -0.1806
28 B :g500 -0.0419 0.0630 0.0495 -0.1461 -0.0093 0.0489 0.1813
29 B :g500 -0.0978 0.0629 0.0616 -0.2843 0.0900 -0.0502 0.1806
30 B :g500 -0.0681 -0.0000 0.0356 -0.1287 0.0866 -0.0852 -0.0000
31 F :s 0.0144 -0.0000 -0.0231 -0.0220 -0.0207 0.0307 -0.0000
32 F :s -0.0256 -0.0000 -0.3978 -0.1422 -0.0475 0.1048 -0.0000
33 F :s -0.1685 0.0000 0.2975 0.2712 0.2567 -0.2915 0.0000
34 F :s -0.1585 -0.0000 0.7497 0.4132 0.3534 0.1959 -0.0000
35 F :s 2.4851 -0.0000 -7.6225 -4.0594 -1.6998 -0.9556 -0.0000
36 F :pz 0.3093 0.0000 0.2091 -0.0963 0.0125 -0.5051 0.0000
37 F :pz 0.1691 -0.0000 -0.0024 -0.0715 -0.0084 0.3430 -0.0000
38 F :pz -0.6460 0.0000 -0.1088 0.2484 0.2910 -1.6844 0.0000
39 F :pz -0.4881 -0.0000 2.8559 0.6619 -1.3665 2.4104 0.0000
40 F :dxx -0.0054 -0.0007 0.0060 0.0081 0.0098 -0.0108 0.0018
41 F :dyy -0.0054 0.0007 0.0060 0.0081 0.0098 -0.0108 -0.0018
42 F :dzz -0.0061 -0.0000 0.0091 0.0069 0.0024 -0.0102 0.0000
43 F :dxx -0.0128 -0.0017 0.0228 0.0212 0.0192 -0.0169 0.0045
44 F :dyy -0.0128 0.0017 0.0228 0.0212 0.0192 -0.0169 -0.0045
45 F :dzz -0.0102 -0.0000 0.0232 0.0201 0.0181 -0.0259 -0.0000
46 F :dxx -0.1594 -0.0054 0.3915 0.2936 0.2153 -0.1215 0.0440
47 F :dyy -0.1594 0.0054 0.3915 0.2936 0.2153 -0.1215 -0.0440
48 F :dzz -0.0625 -0.0000 0.1846 0.1781 0.3148 -0.2902 0.0000
49 F :fxxz -0.0003 -0.0001 0.0062 0.0015 -0.0064 0.0104 -0.0011
50 F :fyyz -0.0003 0.0001 0.0062 0.0015 -0.0064 0.0104 0.0011
52 F :fxxz 0.0594 0.0013 0.0279 -0.0182 -0.0463 0.1802 0.0019
53 F :fyyz 0.0594 -0.0013 0.0279 -0.0182 -0.0463 0.1802 -0.0019
54 F :fzzz 0.0522 -0.0000 0.0432 -0.0103 -0.0459 0.1862 -0.0000
Orbital 15
1 B :s -0.4347
2 B :s -2.4865
3 B :s -14.1521
4 B :s 31.5589
5 B :s 4.4814
6 B :pz -0.2376
7 B :pz -0.5422
8 B :pz 7.5999
9 B :pz 0.0252
10 B :dxx 0.6188
11 B :dyy 0.6188
12 B :dzz 0.4154
13 B :dxx -4.9701
14 B :dyy -4.9701
15 B :dzz -3.6104
16 B :dxx -2.0692
17 B :dyy -2.0692
18 B :dzz -0.2439
21 B :fzzz 0.0159
22 B :fxxz -0.2723
23 B :fyyz -0.2723
24 B :fzzz 0.0606
25 B :g500 0.2077
26 B :g500 0.4154
27 B :g500 0.3256
28 B :g500 0.2077
29 B :g500 0.3256
30 B :g500 0.1446
31 F :s -0.1091
32 F :s -0.0885
33 F :s 1.4658
34 F :s 2.3088
35 F :s -17.7282
37 F :pz -0.2359
38 F :pz 0.9669
39 F :pz 3.9665
40 F :dxx 0.0422
41 F :dyy 0.0422
42 F :dzz 0.0444
43 F :dxx 0.1113
44 F :dyy 0.1113
45 F :dzz 0.0994
46 F :dxx 1.4803
47 F :dyy 1.4803
48 F :dzz 1.2160
52 F :fxxz -0.0872
53 F :fyyz -0.0872
54 F :fzzz -0.0716
55 F :g500 0.0141
56 F :g500 0.0281
57 F :g500 0.0311
58 F :g500 0.0141
59 F :g500 0.0311
60 F :g500 0.0175
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1733 -0.6420 -0.6062 -0.1393 1.3536 0.2086 0.0605
2 B :px -0.0026 -0.2005 0.9367 0.1138 2.4826 0.5571 -0.0046
3 B :px 0.0623 1.0395 -4.5539 -0.5348 -10.9584 -2.6922 0.0177
4 B :px 0.0243 -0.7687 1.8586 0.0126 1.1605 -0.2355 0.1239
5 B :dxz -0.0080 0.0134 0.0159 -0.3030 -0.0283 0.0865 0.6875
6 B :dxz -0.0244 -0.0666 -0.1110 1.7768 0.2415 -0.6191 -4.8401
7 B :dxz -0.0155 0.0296 0.0794 -1.6380 -0.0750 -0.9081 1.4000
8 B :fxxx -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030
9 B :fxyy -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030
10 B :fxzz -0.0042 -0.0051 0.0237 0.0044 0.0541 0.0222 -0.0007
11 B :fxxx -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183
12 B :fxyy -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183
13 B :fxzz -0.0111 -0.1051 0.4495 0.0283 1.1773 0.1208 0.0150
14 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624
15 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624
16 B :g500 -0.0011 0.0059 0.0094 -0.1474 -0.0141 0.0433 0.3682
17 F :px -0.9351 0.2516 0.0917 0.2675 0.0397 -0.3683 0.3427
18 F :px 0.0091 0.0279 -0.0040 -0.0018 -0.0416 0.8092 -0.2826
19 F :px -0.0094 -0.1352 0.0247 0.0423 0.2166 -3.7187 1.2671
20 F :px -0.0120 0.1447 0.0353 0.4130 -0.0695 2.8019 -0.9384
23 F :dxz 0.0157 0.0008 0.0215 0.0069 0.0151 -0.0606 0.0631
24 F :fxxx -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034
25 F :fxyy -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034
26 F :fxzz -0.0007 0.0008 -0.0002 -0.0012 -0.0010 0.0156 -0.0034
27 F :fxxx 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159
28 F :fxyy 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159
29 F :fxzz -0.0023 0.0145 -0.0043 -0.0021 -0.0223 0.3856 -0.1286
Orbital 8 9 10 11
1 B :px 0.0000 0.0429 1.1259 0.1811
2 B :px -0.0000 0.2717 -2.1049 0.0800
3 B :px 0.0000 -1.4278 10.0152 0.0038
4 B :px 0.0000 -0.0088 -1.2422 0.1773
5 B :dxz -0.0000 0.0013 0.0521 -0.7657
6 B :dxz -0.0000 0.0227 -0.2431 3.7897
7 B :dxz 0.0000 -0.7191 0.0883 0.2052
8 B :fxxx 0.0262 -0.0141 -0.0728 0.0123
9 B :fxyy -0.0785 -0.0141 -0.0728 0.0123
10 B :fxzz 0.0000 0.0763 -0.0756 -0.0438
11 B :fxxx -0.2175 0.3371 -1.4706 -0.0130
12 B :fxyy 0.6524 0.3371 -1.4706 -0.0130
13 B :fxzz -0.0000 -0.8547 -1.4986 0.5284
14 B :g500 -0.0016 0.0051 0.0205 -0.3517
15 B :g500 0.0048 0.0051 0.0205 -0.3517
16 B :g500 0.0000 -0.0442 0.0116 -0.3294
17 F :px 0.0000 0.1600 0.0771 -0.6118
18 F :px -0.0000 -0.3813 -0.1229 -1.3783
19 F :px 0.0000 1.6013 0.5180 5.9624
20 F :px -0.0000 0.7915 -0.2067 -1.8490
21 F :dxz 0.0000 0.0132 0.0038 -0.0005
22 F :dxz 0.0000 0.0006 -0.0013 0.1173
23 F :dxz -0.0000 -0.1890 -0.0428 1.1352
24 F :fxxx -0.0000 -0.0021 -0.0006 -0.0292
25 F :fxyy 0.0001 -0.0021 -0.0006 -0.0292
26 F :fxzz -0.0000 -0.0104 -0.0022 -0.0276
27 F :fxxx -0.0007 -0.1620 -0.0493 -0.6549
28 F :fxyy 0.0022 -0.1620 -0.0493 -0.6549
29 F :fxzz -0.0000 -0.1081 -0.0382 -0.6719
30 F :g500 -0.0001 0.0055 0.0019 -0.0208
31 F :g500 0.0002 0.0055 0.0019 -0.0208
32 F :g500 0.0000 0.0044 0.0016 -0.0211
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1733 -0.6420 -0.6062 -0.1393 1.3536 0.2086 0.0605
2 B :py -0.0026 -0.2005 0.9367 0.1138 2.4826 0.5571 -0.0046
3 B :py 0.0623 1.0395 -4.5539 -0.5348 -10.9584 -2.6922 0.0177
4 B :py 0.0243 -0.7687 1.8586 0.0126 1.1605 -0.2355 0.1239
5 B :dyz -0.0080 0.0134 0.0159 -0.3030 -0.0283 0.0865 0.6875
6 B :dyz -0.0244 -0.0666 -0.1110 1.7768 0.2415 -0.6191 -4.8401
7 B :dyz -0.0155 0.0296 0.0794 -1.6380 -0.0750 -0.9081 1.4000
8 B :fxxy -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030
9 B :fyyy -0.0001 -0.0072 0.0229 0.0008 0.0561 0.0064 0.0030
10 B :fyzz -0.0042 -0.0051 0.0237 0.0044 0.0541 0.0222 -0.0007
11 B :fxxy -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183
12 B :fyyy -0.0027 -0.1079 0.4415 0.0474 1.1466 0.2497 0.0183
13 B :fyzz -0.0111 -0.1051 0.4495 0.0283 1.1773 0.1208 0.0150
14 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624
15 B :g500 0.0004 0.0059 0.0085 -0.1471 -0.0179 0.0492 0.3624
16 B :g500 -0.0011 0.0059 0.0094 -0.1474 -0.0141 0.0433 0.3682
17 F :py -0.9351 0.2516 0.0917 0.2675 0.0397 -0.3683 0.3427
18 F :py 0.0091 0.0279 -0.0040 -0.0018 -0.0416 0.8092 -0.2826
19 F :py -0.0094 -0.1352 0.0247 0.0423 0.2166 -3.7187 1.2671
20 F :py -0.0120 0.1447 0.0353 0.4130 -0.0695 2.8019 -0.9384
23 F :dyz 0.0157 0.0008 0.0215 0.0069 0.0151 -0.0606 0.0631
24 F :fxxy -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034
25 F :fyyy -0.0005 0.0009 -0.0002 -0.0009 -0.0017 0.0170 -0.0034
26 F :fyzz -0.0007 0.0008 -0.0002 -0.0012 -0.0010 0.0156 -0.0034
27 F :fxxy 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159
28 F :fyyy 0.0006 0.0149 -0.0025 -0.0077 -0.0246 0.3804 -0.1159
29 F :fyzz -0.0023 0.0145 -0.0043 -0.0021 -0.0223 0.3856 -0.1286
Orbital 8 9 10 11
1 B :py -0.0000 0.0429 1.1259 0.1811
2 B :py 0.0000 0.2717 -2.1049 0.0800
3 B :py 0.0000 -1.4278 10.0152 0.0038
4 B :py 0.0000 -0.0088 -1.2422 0.1773
5 B :dyz -0.0000 0.0013 0.0521 -0.7657
6 B :dyz -0.0000 0.0227 -0.2431 3.7897
7 B :dyz 0.0000 -0.7191 0.0883 0.2052
8 B :fxxy -0.0785 -0.0141 -0.0728 0.0123
9 B :fyyy 0.0262 -0.0141 -0.0728 0.0123
10 B :fyzz -0.0000 0.0763 -0.0756 -0.0438
11 B :fxxy 0.6524 0.3371 -1.4706 -0.0130
12 B :fyyy -0.2175 0.3371 -1.4706 -0.0130
13 B :fyzz -0.0000 -0.8547 -1.4986 0.5284
14 B :g500 0.0048 0.0051 0.0205 -0.3517
15 B :g500 -0.0016 0.0051 0.0205 -0.3517
16 B :g500 0.0000 -0.0442 0.0116 -0.3294
17 F :py 0.0000 0.1600 0.0771 -0.6118
18 F :py 0.0000 -0.3813 -0.1229 -1.3783
19 F :py 0.0000 1.6013 0.5180 5.9624
20 F :py -0.0000 0.7915 -0.2067 -1.8490
21 F :dyz 0.0000 0.0132 0.0038 -0.0005
22 F :dyz -0.0000 0.0006 -0.0013 0.1173
23 F :dyz 0.0000 -0.1890 -0.0428 1.1352
24 F :fxxy 0.0001 -0.0021 -0.0006 -0.0292
25 F :fyyy -0.0000 -0.0021 -0.0006 -0.0292
26 F :fyzz -0.0000 -0.0104 -0.0022 -0.0276
27 F :fxxy 0.0022 -0.1620 -0.0493 -0.6549
28 F :fyyy -0.0007 -0.1620 -0.0493 -0.6549
29 F :fyzz -0.0000 -0.1081 -0.0382 -0.6719
30 F :g500 0.0002 0.0055 0.0019 -0.0208
31 F :g500 -0.0001 0.0055 0.0019 -0.0208
32 F :g500 0.0000 0.0044 0.0016 -0.0211
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2624 -0.6865 0.1892 0.0559 1.6125 0.0000 0.0525
2 B :dxy -1.5037 4.7788 -1.3353 -0.4190 -7.0382 -0.0000 -0.2033
3 B :dxy 1.3256 -1.1432 0.2559 -0.0906 0.8524 0.0000 -0.0257
4 B :fxyz -0.0016 -0.0219 -0.1141 0.0608 0.0242 -0.0000 -0.2725
5 B :fxyz 0.0182 0.2294 0.9384 -0.6439 -0.0389 0.0000 0.0412
6 B :g500 0.1259 -0.3627 0.0997 0.0228 0.7308 -0.2887 0.1182
7 B :g500 0.1259 -0.3627 0.0997 0.0228 0.7308 0.2887 0.1182
8 B :g500 0.1258 -0.3613 0.1117 0.0537 0.7365 -0.0000 -0.5627
10 F :dxy 0.0033 0.0090 0.0157 0.1067 0.0047 0.0000 0.0309
11 F :dxy 0.0108 0.0880 0.1904 1.1316 0.0591 -0.0000 0.3481
12 F :fxyz 0.0001 -0.0022 -0.0051 0.0001 0.0016 -0.0000 -0.0230
13 F :fxyz -0.0026 0.0037 0.0212 0.0030 -0.0145 -0.0000 0.2657
14 F :g500 0.0004 -0.0014 -0.0026 -0.0239 -0.0009 -0.0006 -0.0105
15 F :g500 0.0004 -0.0014 -0.0026 -0.0239 -0.0009 0.0006 -0.0105
16 F :g500 0.0002 -0.0006 -0.0041 -0.0234 -0.0009 -0.0000 -0.0095
Orbital 8 9 10
1 B :dxy 0.0064 0.2611 -0.2301
2 B :dxy -0.0401 4.8298 -2.6715
3 B :dxy -0.0138 -0.4625 0.2139
4 B :fxyz 1.1369 0.1456 0.2390
5 B :fxyz -0.6266 0.0291 0.0274
6 B :g500 0.0378 -0.6277 0.3144
7 B :g500 0.0378 -0.6277 0.3144
8 B :g500 -0.2364 -0.4263 0.6195
9 F :dxy 0.0032 -0.0491 -0.0896
10 F :dxy 0.0336 -0.0167 -0.0260
11 F :dxy 0.1774 0.0390 0.1222
12 F :fxyz 0.0136 -0.0377 -0.0623
13 F :fxyz -0.1191 0.4864 0.7958
14 F :g500 0.0005 -0.0321 -0.0580
15 F :g500 0.0005 -0.0321 -0.0580
16 F :g500 0.0117 -0.0294 -0.0514
Total CPU time used in SIRIUS : 3.09 seconds
Total wall time used in SIRIUS : 1.20 seconds
Date and time (Linux) : Wed Jan 22 13:24:38 2020
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3346
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7479
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -124.5017447334706446
Iter. 1: Coupled cluster CC2 energy : -124.5014172151978471
Iter. 2: Coupled cluster CC2 energy : -124.5065910585068139
Iter. 3: Coupled cluster CC2 energy : -124.5088110995436779
Iter. 4: Coupled cluster CC2 energy : -124.5088421057077710
Iter. 5: Coupled cluster CC2 energy : -124.5088499884462294
Iter. 6: Coupled cluster CC2 energy : -124.5088748197802602
Iter. 7: Coupled cluster CC2 energy : -124.5088782607903113
Iter. 8: Coupled cluster CC2 energy : -124.5088771194425874
Iter. 9: Coupled cluster CC2 energy : -124.5088770521017949
Iter. 10: Coupled cluster CC2 energy : -124.5088770699360623
Iter. 11: Coupled cluster CC2 energy : -124.5088770460517651
Iter. 12: Coupled cluster CC2 energy : -124.5088770497286674
CC2 energy converged to within 0.10D-07 is -124.508877049729
Final 2-norm of the CC vector function: 1.52782029D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1426384174
Total MP2 energy: -124.5017447335
Total CC2 energy: -124.5088770497
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3407741052 9.2729351051
2 0.3575875723 9.7304528196
3 0.3678253790 10.0090377104
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.168102944538219
@@ 1 2 -124.151289477390989
@@ 1 3 -124.141051670719463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9663 %
Double Excitation Contribution : 4.0337 %
||T1||/||T2|| : 4.8776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.695085 |
| 1 1 | 2 3 | 112 | | -0.513590 |
| 2 2 | 1 1 | 166 | | -0.264040 |
| 3 3 | 1 1 | 197 | | -0.264066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.053622 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.055038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0266 %
Double Excitation Contribution : 6.9734 %
||T1||/||T2|| : 3.6524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.628556 |
| 2 2 | 2 1 | 167 | | -0.250655 |
| 3 3 | 1 1 | 197 | | 0.628550 |
| 3 3 | 2 1 | 198 | | 0.250635 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.078019 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.063352 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.078020 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.063349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192901
Printed all double excitations greater than 0.052814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5809 %
Double Excitation Contribution : 3.4191 %
||T1||/||T2|| : 5.3149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.518063 |
| 1 1 | 2 3 | 112 | | 0.789560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.039807 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.067333 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.042225 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.037696 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.039547 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.039544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036981
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2984585747 8.1214709469
2 0.3366194641 9.1598815711
3 0.3428755880 9.3301193620
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.210418475030735
@@ 1 2 -124.172257585593357
@@ 1 3 -124.166001461703900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3424 %
Double Excitation Contribution (+/-): 0.1843 % / 0.4733 %
||T1||/||T2|| : 12.2907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.782011 |
| 1 1 | 2 3 | 112 | | -0.401467 |
| 1 1 | 3 3 | 113 | | 0.401785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.019799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7172 %
Double Excitation Contribution (+/-): 0.5444 % / 0.7383 %
||T1||/||T2|| : 8.7724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.392241 |
| 1 1 | 2 3 | 112 | | 0.629716 |
| 2 2 | 1 1 | 166 | | 0.405820 |
| 3 3 | 1 1 | 197 | | 0.405789 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.036984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1734 %
Double Excitation Contribution (+/-): 0.8690 % / 0.9575 %
||T1||/||T2|| : 7.3313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.200747 |
| 1 1 | 2 3 | 112 | | -0.476222 |
| 2 2 | 1 1 | 166 | | 0.544122 |
| 2 2 | 2 1 | 167 | | 0.206989 |
| 3 3 | 1 1 | 197 | | 0.544062 |
| 3 3 | 2 1 | 198 | | 0.206986 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.049760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027030
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2264236273 6.1613003178
2 0.4037169155 10.9856960995
3 0.4716664617 12.8346973079
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.282453422387604
@@ 2 2 -124.105160134236797
@@ 2 3 -124.037210588041177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8149 %
Double Excitation Contribution : 3.1851 %
||T1||/||T2|| : 5.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.912954 |
| 2 1 | 2 3 | 64 | | 0.316856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.041897 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.053044 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037160 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.035979 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5737 %
Double Excitation Contribution : 3.4263 %
||T1||/||T2|| : 5.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.343499 |
| 2 1 | 2 3 | 64 | | 0.895028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086372 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056991 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.047573 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.044813 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.039326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196544
Printed all double excitations greater than 0.037021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8814 %
Double Excitation Contribution : 7.1186 %
||T1||/||T2|| : 3.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.523989 |
| 1 2 | 2 1 | 95 | | -0.257842 |
| 2 1 | 1 2 | 32 | | 0.688395 |
| 2 1 | 2 2 | 33 | | 0.255972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.061652 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.064540 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.064404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192750
Printed all double excitations greater than 0.053362
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1176346820 3.2010025282
2 0.3934758584 10.7070227609
3 0.4439572564 12.0806914772
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.391242367734307
@@ 2 2 -124.115401191306603
@@ 2 3 -124.064919793310651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6650 %
Double Excitation Contribution (+/-): 0.0775 % / 0.2575 %
||T1||/||T2|| : 17.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.880909 |
| 2 1 | 2 3 | 64 | | 0.448760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.013896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2289 %
Double Excitation Contribution (+/-): 0.1767 % / 0.5944 %
||T1||/||T2|| : 11.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.454993 |
| 2 1 | 2 3 | 64 | | 0.852725 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.032067 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.019068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5928 %
Double Excitation Contribution (+/-): 0.7130 % / 1.6941 %
||T1||/||T2|| : 6.3673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.871311 |
| 2 1 | 2 2 | 33 | | 0.389739 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.035495 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.038338 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.038006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031030
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2264236273 6.1613003178
2 0.4037169155 10.9856960995
3 0.4716664617 12.8346973079
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.282453422387590
@@ 3 2 -124.105160134236755
@@ 3 3 -124.037210588041177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8149 %
Double Excitation Contribution : 3.1851 %
||T1||/||T2|| : 5.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.912954 |
| 3 1 | 2 3 | 64 | | 0.316856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.035979 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.041897 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.053044 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037160 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196789
Printed all double excitations greater than 0.035694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5737 %
Double Excitation Contribution : 3.4263 %
||T1||/||T2|| : 5.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.343499 |
| 3 1 | 2 3 | 64 | | 0.895028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086372 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.056991 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.047573 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.044813 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.039326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196544
Printed all double excitations greater than 0.037021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8814 %
Double Excitation Contribution : 7.1186 %
||T1||/||T2|| : 3.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.523989 |
| 1 3 | 2 1 | 111 | | -0.257842 |
| 3 1 | 1 2 | 32 | | 0.688395 |
| 3 1 | 2 2 | 33 | | 0.255972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.064404 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.064540 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.061652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192750
Printed all double excitations greater than 0.053362
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1176346820 3.2010025282
2 0.3934758584 10.7070227609
3 0.4439572564 12.0806914772
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.391242367734293
@@ 3 2 -124.115401191306589
@@ 3 3 -124.064919793310636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6650 %
Double Excitation Contribution (+/-): 0.0775 % / 0.2575 %
||T1||/||T2|| : 17.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.880909 |
| 3 1 | 2 3 | 64 | | 0.448760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.013896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2289 %
Double Excitation Contribution (+/-): 0.1767 % / 0.5944 %
||T1||/||T2|| : 11.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.454993 |
| 3 1 | 2 3 | 64 | | 0.852725 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.032067 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.019068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5928 %
Double Excitation Contribution (+/-): 0.7130 % / 1.6941 %
||T1||/||T2|| : 6.3673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.871311 |
| 3 1 | 2 2 | 33 | | 0.389739 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.038006 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.038338 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.035495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031030
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3575859242 9.7304079704
2 0.3583394340 9.7509120151
3 0.5293304368 14.4038138911
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.151291125566644
@@ 4 2 -124.150537615765955
@@ 4 3 -123.979546612880796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8039 %
Double Excitation Contribution : 8.1961 %
||T1||/||T2|| : 3.3468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.624412 |
| 2 3 | 2 1 | 81 | | 0.248987 |
| 3 2 | 1 1 | 49 | | 0.624412 |
| 3 2 | 2 1 | 50 | | 0.248987 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.080905 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.074102 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.074102 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.080905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.191629
Printed all double excitations greater than 0.057258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3981 %
Double Excitation Contribution : 7.6019 %
||T1||/||T2|| : 3.4863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.626541 |
| 2 3 | 2 1 | 81 | | -0.248489 |
| 3 2 | 1 1 | 49 | | 0.626541 |
| 3 2 | 2 1 | 50 | | 0.248489 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.071347 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.071347 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.071347 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.071347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192248
Printed all double excitations greater than 0.055143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1824 %
Double Excitation Contribution : 4.8176 %
||T1||/||T2|| : 4.4449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.969268 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.134649 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.073577 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.057568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195123
Printed all double excitations greater than 0.043898
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3504470081 9.5361481826
2 0.3578620153 9.7379207919
3 0.5229800487 14.2310110392
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.158430041631433
@@ 4 2 -124.151015034450850
@@ 4 3 -123.985897001031958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4658 %
Double Excitation Contribution (+/-): 0.7207 % / 1.8134 %
||T1||/||T2|| : 6.2017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.641229 |
| 2 3 | 2 1 | 81 | | 0.254344 |
| 3 2 | 1 1 | 49 | | 0.641229 |
| 3 2 | 2 1 | 50 | | 0.254344 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.034643 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.034643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2251 %
Double Excitation Contribution (+/-): 0.7503 % / 2.0247 %
||T1||/||T2|| : 5.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.643119 |
| 2 3 | 2 1 | 81 | | -0.253719 |
| 3 2 | 1 1 | 49 | | 0.643119 |
| 3 2 | 2 1 | 50 | | 0.253719 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040097 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.040097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197206
Printed all double excitations greater than 0.033316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3759 %
Double Excitation Contribution (+/-): 0.1238 % / 0.5003 %
||T1||/||T2|| : 12.6191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.989953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.028068 |
| 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.019945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015799
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.5088770497286674
Iter. 1: Coupled cluster CCSD energy : -124.4987022729166029
Iter. 2: Coupled cluster CCSD energy : -124.5073989393764009
Iter. 3: Coupled cluster CCSD energy : -124.5110867387646323
Iter. 4: Coupled cluster CCSD energy : -124.5104448861095676
Iter. 5: Coupled cluster CCSD energy : -124.5105114185899282
Iter. 6: Coupled cluster CCSD energy : -124.5104704765108323
Iter. 7: Coupled cluster CCSD energy : -124.5104615417629788
Iter. 8: Coupled cluster CCSD energy : -124.5104596381191868
Iter. 9: Coupled cluster CCSD energy : -124.5104597405679954
Iter. 10: Coupled cluster CCSD energy : -124.5104590523719850
Iter. 11: Coupled cluster CCSD energy : -124.5104590359044323
Iter. 12: Coupled cluster CCSD energy : -124.5104590064316312
Iter. 13: Coupled cluster CCSD energy : -124.5104590151211994
CCSD energy converged to within 0.10D-07 is -124.510459015121
Final 2-norm of the CC vector function: 4.39092090D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1426384174
Total RSTAR energy: -124.5088770497
Total CCSD energy: -124.5104590151
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3482110983 9.4753059815
2 0.3678790936 10.0104993575
3 0.3688302177 10.0363807621
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.162247916839419
@@ 1 2 -124.142579921569293
@@ 1 3 -124.141628797421745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8940 %
Double Excitation Contribution : 5.1060 %
||T1||/||T2|| : 4.3110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.707363 |
| 1 1 | 2 3 | 112 | | -0.581698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.067543 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.062904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.194827
Printed all double excitations greater than 0.045193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4062 %
Double Excitation Contribution : 14.5938 %
||T1||/||T2|| : 2.4191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.595069 |
| 2 2 | 2 1 | 167 | | -0.239249 |
| 3 3 | 1 1 | 197 | | 0.595069 |
| 3 3 | 2 1 | 198 | | 0.239249 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.139365 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.138681 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.139365 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.138681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.184831
Printed all double excitations greater than 0.076404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1717 %
Double Excitation Contribution : 7.8283 %
||T1||/||T2|| : 3.4314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.611623 |
| 1 1 | 2 3 | 112 | | 0.707526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.061214 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.078921 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.109660 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.109660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192012
Printed all double excitations greater than 0.055958
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3052472594 8.3062004552
2 0.3450171860 9.3883952073
3 0.3534736838 9.6185082170
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.205211755698542
@@ 1 2 -124.165441829119445
@@ 1 3 -124.156985331357433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0010 %
Double Excitation Contribution (+/-): 0.1915 % / 0.8075 %
||T1||/||T2|| : 9.9548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.774269 |
| 1 1 | 2 3 | 112 | | -0.417163 |
| 1 1 | 3 3 | 113 | | 0.400979 |
| 1 1 | 5 3 | 115 | | 0.201562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023176 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.022856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9098 %
Double Excitation Contribution (+/-): 0.2106 % / 0.8796 %
||T1||/||T2|| : 9.5251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.463685 |
| 1 1 | 2 3 | 112 | | 0.770493 |
| 2 2 | 1 1 | 166 | | 0.228660 |
| 3 3 | 1 1 | 197 | | 0.228649 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023979 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.024218 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.024218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9628 %
Double Excitation Contribution (+/-): 0.7899 % / 1.2472 %
||T1||/||T2|| : 6.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | -0.255524 |
| 2 2 | 1 1 | 166 | | 0.609772 |
| 2 2 | 2 1 | 167 | | 0.240569 |
| 3 3 | 1 1 | 197 | | 0.609721 |
| 3 3 | 2 1 | 198 | | 0.240548 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.035709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028546
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2279948616 6.2040557765
2 0.4058453048 11.0436125185
3 0.4822279885 13.1220910721
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.282464153537092
@@ 2 2 -124.104613710328607
@@ 2 3 -124.028231026612275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5315 %
Double Excitation Contribution : 5.4685 %
||T1||/||T2|| : 4.1577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900698 |
| 2 1 | 2 3 | 64 | | 0.320123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064097 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.094647 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052855 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5193 %
Double Excitation Contribution : 7.4807 %
||T1||/||T2|| : 3.5168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.338352 |
| 2 1 | 2 3 | 64 | | 0.872064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.133154 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.121023 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.082340 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.068316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7932 %
Double Excitation Contribution : 10.2068 %
||T1||/||T2|| : 2.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.427552 |
| 1 2 | 2 1 | 95 | | -0.242419 |
| 2 1 | 1 2 | 32 | | 0.725965 |
| 2 1 | 2 2 | 33 | | 0.276558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.093619 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.068479 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.094189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.189519
Printed all double excitations greater than 0.063896
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1242359285 3.3806315822
2 0.3991329555 10.8609602024
3 0.4537670138 12.3476285551
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.386223086652564
@@ 2 2 -124.111326059642394
@@ 2 3 -124.056692001292063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4747 %
Double Excitation Contribution (+/-): 0.0754 % / 0.4499 %
||T1||/||T2|| : 13.7611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.880139 |
| 2 1 | 2 3 | 64 | | 0.448057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023016 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.1672 % / 1.0815 %
||T1||/||T2|| : 8.8928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.455228 |
| 2 1 | 2 3 | 64 | | 0.854478 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.049215 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.035660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4423 %
Double Excitation Contribution (+/-): 0.5294 % / 2.0282 %
||T1||/||T2|| : 6.1724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.867998 |
| 2 1 | 2 2 | 33 | | 0.391355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.007650 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.016583 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.008052 |
| 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.022426 |
| 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009241 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.021099 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.023383 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | -0.008747 |
| 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.008920 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.013304 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.015985 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.011197 |
| 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.013318 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.008501 |
| 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.010125 |
| 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006799 |
| 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010756 |
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.015025 |
| 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.008116 |
| 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.007774 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | -0.010684 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.012667 |
| 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.006859 |
| 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.007656 |
| 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.016872 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.012551 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.015336 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.023479 |
| 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.024256 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.016910 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.017919 |
| 2 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | 0.013270 |
| 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.011500 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.010655 |
| 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | -0.015544 |
| 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.010870 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025113 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.009504 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025513 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016476 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.006736 |
| 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013355 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.015326 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.029787 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (+) 14272 | 0.007031 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.015474 |
| 2 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | -0.008716 |
| 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.013909 |
| 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.009029 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.012907 |
| 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.011478 |
| 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010000 |
| 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.009786 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | (+) 14498 | 0.006669 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | -0.010520 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.020329 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.012859 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.029071 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.009740 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.026463 |
| 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.022107 |
| 1 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | -0.006921 |
| 1 1 2 1 | 15 44 1 1 | 108 44 | (-) 7160 | 0.007204 |
| 1 1 2 1 | 18 44 1 1 | 111 44 | (-) 7163 | 0.006973 |
| 1 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.008334 |
| 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | 0.012355 |
| 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | -0.009645 |
| 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | -0.008263 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.009926 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.008090 |
| 1 1 2 1 | 45 32 1 2 | 138 87 | (-) 14242 | -0.009872 |
| 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.007630 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.006453 |
| 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.006782 |
| 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.007843 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.006495 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.007167 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | -0.009950 |
| 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | 0.009327 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.025263 |
| 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | 0.009882 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.012028 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.015991 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | 0.011159 |
| 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | -0.013237 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | -0.009080 |
| 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | 0.010245 |
| 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | -0.006848 |
| 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.018978 |
| 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.015198 |
| 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | 0.010968 |
| 4 1 3 1 | 16 45 1 1 | 164 45 | (-) 7380 | 0.008485 |
| 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016910 |
| 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010000 |
| 3 3 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006921 |
| 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.010870 |
| 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.007843 |
| 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009740 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.021346 |
| 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | -0.011788 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.007875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.006397
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2279948616 6.2040557765
2 0.4058453048 11.0436125185
3 0.4822279885 13.1220910721
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.282464153537049
@@ 3 2 -124.104613710328522
@@ 3 3 -124.028231026612247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5315 %
Double Excitation Contribution : 5.4685 %
||T1||/||T2|| : 4.1577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900698 |
| 3 1 | 2 3 | 64 | | 0.320123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064097 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.094647 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052855 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5193 %
Double Excitation Contribution : 7.4807 %
||T1||/||T2|| : 3.5168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.338352 |
| 3 1 | 2 3 | 64 | | 0.872064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.133154 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.121023 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.082340 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.068316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7932 %
Double Excitation Contribution : 10.2068 %
||T1||/||T2|| : 2.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.427552 |
| 1 3 | 2 1 | 111 | | -0.242419 |
| 3 1 | 1 2 | 32 | | 0.725965 |
| 3 1 | 2 2 | 33 | | 0.276558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.093619 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.068479 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.094189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.189519
Printed all double excitations greater than 0.063896
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1242359285 3.3806315822
2 0.3991329555 10.8609602024
3 0.4537670138 12.3476285551
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.386223086652521
@@ 3 2 -124.111326059642337
@@ 3 3 -124.056692001292021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4747 %
Double Excitation Contribution (+/-): 0.0754 % / 0.4499 %
||T1||/||T2|| : 13.7611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.880139 |
| 3 1 | 2 3 | 64 | | 0.448057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.023016 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7513 %
Double Excitation Contribution (+/-): 0.1672 % / 1.0815 %
||T1||/||T2|| : 8.8928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.455228 |
| 3 1 | 2 3 | 64 | | 0.854478 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.049215 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.035660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4423 %
Double Excitation Contribution (+/-): 0.5294 % / 2.0282 %
||T1||/||T2|| : 6.1724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.867998 |
| 3 1 | 2 2 | 33 | | 0.391355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.007650 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.016583 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.008052 |
| 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | 0.022426 |
| 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009241 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.025263 |
| 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | 0.009882 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.012028 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.015991 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | 0.011159 |
| 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | -0.013237 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.009080 |
| 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.010245 |
| 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | -0.006848 |
| 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010756 |
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.012667 |
| 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.006859 |
| 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.007656 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.015025 |
| 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.008116 |
| 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.007774 |
| 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | 0.016872 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.012551 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.015336 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | 0.023479 |
| 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | 0.024256 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.016910 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.017919 |
| 3 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | 0.013270 |
| 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.011500 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | -0.010655 |
| 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | -0.015544 |
| 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.010870 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025113 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.009504 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.025513 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016476 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | 0.006736 |
| 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013355 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.009926 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.008090 |
| 3 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | -0.009872 |
| 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.013909 |
| 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | -0.009029 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.012907 |
| 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.011478 |
| 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010000 |
| 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | 0.009786 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | -0.010520 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.020329 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.012859 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.029071 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.009740 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.026463 |
| 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | -0.022107 |
| 4 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | 0.006921 |
| 4 1 2 1 | 15 44 1 1 | 108 44 | (-) 7160 | 0.007204 |
| 4 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.008334 |
| 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | -0.007630 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.006453 |
| 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.006782 |
| 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.007843 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | -0.009950 |
| 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | 0.009327 |
| 1 1 3 1 | 2 44 1 1 | 111 44 | (-) 7163 | 0.006973 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.023383 |
| 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | 0.008920 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.015985 |
| 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | -0.013318 |
| 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | 0.010125 |
| 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | -0.006799 |
| 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | 0.012355 |
| 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.018978 |
| 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.015198 |
| 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | 0.010968 |
| 1 1 3 1 | 55 45 1 1 | 164 45 | (-) 7380 | 0.008485 |
| 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | -0.009645 |
| 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | -0.008263 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.029787 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.015474 |
| 1 1 3 1 | 29 32 1 2 | 138 87 | (-) 14242 | -0.008716 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.006495 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.007167 |
| 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016910 |
| 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | -0.010000 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.015326 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.021346 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (+) 45164 | -0.007031 |
| 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | -0.011788 |
| 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | 0.010684 |
| 3 2 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006921 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (+) 45327 | -0.006669 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.007875 |
| 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.010870 |
| 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | -0.007843 |
| 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009740 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.021099 |
| 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | 0.008747 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.013304 |
| 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | -0.011197 |
| 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | 0.008501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.006397
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3678799337 10.0105222179
2 0.3756162174 10.2210372073
3 0.4247303992 11.5575020782
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.142579081461562
@@ 4 2 -124.134842797714498
@@ 4 3 -124.085728615923799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5973 %
Double Excitation Contribution : 18.4027 %
||T1||/||T2|| : 2.1057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.581659 |
| 2 3 | 2 1 | 81 | | 0.233825 |
| 3 2 | 1 1 | 49 | | 0.581659 |
| 3 2 | 2 1 | 50 | | 0.233825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.272413 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.135539 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.135539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.180662
Printed all double excitations greater than 0.085797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2163 %
Double Excitation Contribution : 6.7837 %
||T1||/||T2|| : 3.7069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.627407 |
| 2 3 | 2 1 | 81 | | -0.249395 |
| 3 2 | 1 1 | 49 | | 0.627407 |
| 3 2 | 2 1 | 50 | | 0.249395 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.011991 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024796 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.015023 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.013796 |
| 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | -0.010455 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.011991 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.024796 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.015023 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.013796 |
| 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | -0.010455 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.024796 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.013796 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | 0.015023 |
| 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | 0.010455 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.011991 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024796 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.013796 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.015023 |
| 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | -0.010455 |
| 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.011991 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.019637 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | 0.012104 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.033132 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.016495 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.037770 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016609 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.035503 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.026166 |
| 4 1 1 1 | 15 46 1 2 | 15 101 | 37911 | -0.010594 |
| 4 1 1 1 | 3 46 2 2 | 19 101 | 37915 | -0.010560 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.027100 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.016164 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | -0.011835 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | 38135 | -0.015041 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | 0.012908 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | 0.011905 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.019637 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | -0.012104 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.033132 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.016495 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.037770 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016609 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.035503 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.026166 |
| 4 1 1 1 | 12 55 1 3 | 12 165 | 44948 | -0.010594 |
| 4 1 1 1 | 16 55 1 3 | 16 165 | 44952 | 0.010560 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.016609 |
| 3 1 2 1 | 19 15 1 2 | 67 70 | 34553 | 0.010594 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | 0.027614 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.011585 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.013657 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.032477 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.010644 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.050574 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.020840 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.033803 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.031152 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.021673 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | 0.012238 |
| 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.011269 |
| 3 1 2 1 | 23 47 1 2 | 71 102 | 38077 | 0.012029 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.015323 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.021036 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.010908 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.013073 |
| 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.010439 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.027614 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.011585 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.013657 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.032477 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.010644 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.050574 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.021163 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.028336 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.023455 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018210 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.016609 |
| 2 1 3 1 | 19 15 1 2 | 98 70 | 34584 | -0.010594 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.050574 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.021163 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.028336 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.023455 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018210 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.020713 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.010908 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010880 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.050574 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.020840 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.033803 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.031152 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.021673 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | -0.012238 |
| 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.011269 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.027100 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.016164 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | 0.011835 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | 45172 | 0.015041 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | -0.012908 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | -0.011905 |
| 3 2 2 2 | 20 1 1 1 | 68 166 | 45114 | -0.012029 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.015323 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.020713 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.010908 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.010880 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.021036 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.010908 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.013073 |
| 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.010439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.193097
Printed all double excitations greater than 0.010418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1191 %
Double Excitation Contribution : 72.8809 %
||T1||/||T2|| : 0.6100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.221793 |
| 3 2 | 1 1 | 49 | | 0.221793 |
| 4 1 | 1 3 | 33 | | -0.379969 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.676480 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.327701 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.327701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.104152
Printed all double excitations greater than 0.170741
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3650564800 9.9336921351
2 0.3654837114 9.9453176947
3 0.4176861315 11.3658178045
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.145402535141415
@@ 4 2 -124.144975303671629
@@ 4 3 -124.092772883580878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7350 %
Double Excitation Contribution (+/-): 0.6007 % / 1.6643 %
||T1||/||T2|| : 6.5689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.639311 |
| 2 3 | 2 1 | 81 | | 0.255004 |
| 3 2 | 1 1 | 49 | | 0.639311 |
| 3 2 | 2 1 | 50 | | 0.255004 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.007585 |
| 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.010217 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011951 |
| 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007320 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006698 |
| 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.006081 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012462 |
| 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007666 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006863 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012462 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.006863 |
| 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.007666 |
| 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.006081 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.007585 |
| 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.010217 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011951 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006698 |
| 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007320 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.010108 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.006221 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.015526 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.017197 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.011495 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.008483 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.023427 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.019520 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.008147 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.016612 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.018279 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.012552 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.013503 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.010975 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.014012 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.010721 |
| 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.008475 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.006349 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | 0.006211 |
| 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.007638 |
| 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006632 |
| 4 1 1 1 | 1 52 3 2 | 33 107 | (-) 38589 | -0.006056 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.010108 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.006221 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.015526 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.017197 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.011495 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008483 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.023427 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.019520 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.008147 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.016612 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.018279 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.012552 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.013503 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.009914 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.014341 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.006142 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.007085 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.013027 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.016812 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024712 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.009850 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016964 |
| 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.016113 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010998 |
| 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006328 |
| 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | -0.006337 |
| 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008003 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009954 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006457 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.009914 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.014341 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.006142 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.007085 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | -0.013027 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.016812 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.019945 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.008677 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013573 |
| 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.011736 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008870 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.019945 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.008677 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009387 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013573 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.008989 |
| 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.011736 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007119 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008870 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008668 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024712 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.009850 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016964 |
| 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.016113 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010998 |
| 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006328 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.010975 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.014012 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.010721 |
| 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.008475 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.006349 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | 0.006211 |
| 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.007638 |
| 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006632 |
| 4 2 1 2 | 14 6 2 1 | 30 171 | (-) 45626 | -0.006056 |
| 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | -0.006337 |
| 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008003 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008668 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009387 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009954 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006457 |
| 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.008989 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.006020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5975 %
Double Excitation Contribution (+/-): 0.6836 % / 6.7189 %
||T1||/||T2|| : 3.5368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.624994 |
| 2 3 | 2 1 | 81 | | -0.249666 |
| 3 2 | 1 1 | 49 | | 0.624994 |
| 3 2 | 2 1 | 50 | | 0.249666 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.172859 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.088700 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.088700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192455
Printed all double excitations greater than 0.054415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.3438 %
Double Excitation Contribution (+/-): 1.1129 % / 54.5432 %
||T1||/||T2|| : 0.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.433854 |
| 2 3 | 2 1 | 81 | | -0.164429 |
| 3 2 | 1 1 | 49 | | 0.433854 |
| 3 2 | 2 1 | 50 | | 0.164429 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.572878 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.290500 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.290500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.133182
Printed all double excitations greater than 0.149206
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -124.5104590151211994
Iter. 1: Coupled cluster CC3 energy : -124.5257313416037022
Iter. 2: Coupled cluster CC3 energy : -124.5250417580874114
Iter. 3: Coupled cluster CC3 energy : -124.5257138236893297
Iter. 4: Coupled cluster CC3 energy : -124.5259913968430112
Iter. 5: Coupled cluster CC3 energy : -124.5259617419400371
Iter. 6: Coupled cluster CC3 energy : -124.5259516938919404
Iter. 7: Coupled cluster CC3 energy : -124.5259551126583233
Iter. 8: Coupled cluster CC3 energy : -124.5259540018105042
Iter. 9: Coupled cluster CC3 energy : -124.5259539410046727
Iter. 10: Coupled cluster CC3 energy : -124.5259539349409437
CC3 energy converged to within 0.10D-07 is -124.525953934941
Final 2-norm of the CC vector function: 2.01409657D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1426384174
Total RSTAR energy: -124.5104590151
Total CC3 energy: -124.5259539349
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.368830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3387598200 9.2181236163
2 0.3552674509 9.6673191034
3 0.3631007422 9.8804738016
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.187194114962722
@@ 1 2 -124.170686484053164
@@ 1 3 -124.162853192789242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9680 %
Double Excitation Contribution : 7.0320 %
||T1||/||T2|| : 3.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.734396 |
| 1 1 | 2 3 | 112 | | -0.525986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076489 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.067118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.192840
Printed all double excitations greater than 0.053036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5062 %
Double Excitation Contribution : 25.4938 %
||T1||/||T2|| : 1.7095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.548908 |
| 2 2 | 2 1 | 167 | | -0.229085 |
| 3 3 | 1 1 | 197 | | 0.548908 |
| 3 3 | 2 1 | 198 | | 0.229085 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.199916 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.194183 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.199916 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.194183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.172634
Printed all double excitations greater than 0.100983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5156 %
Double Excitation Contribution : 10.4844 %
||T1||/||T2|| : 2.9220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.521613 |
| 1 1 | 2 3 | 112 | | 0.758233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.086019 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.069262 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.133630 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.069262 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.133630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.189225
Printed all double excitations greater than 0.064759
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= 0.363101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338799 9.219203
2 0.355307 9.668400
3 0.363123 9.881072
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.162831195185831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9725 %
Double Excitation Contribution : 7.0275 %
||T1||/||T2|| : 3.6373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.734266 |
| 1 1 | 2 3 | 112 | | -0.526175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076460 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.067102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.192844
Printed all double excitations greater than 0.053019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5229 %
Double Excitation Contribution : 25.4771 %
||T1||/||T2|| : 1.7103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.548977 |
| 2 2 | 2 1 | 167 | | -0.229100 |
| 3 3 | 1 1 | 197 | | 0.548977 |
| 3 3 | 2 1 | 198 | | 0.229100 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.199866 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.194153 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.199866 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.194153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.172653
Printed all double excitations greater than 0.100950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5183 %
Double Excitation Contribution : 10.4817 %
||T1||/||T2|| : 2.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.521858 |
| 1 1 | 2 3 | 112 | | 0.758069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.085999 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.069251 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.133616 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.069251 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.133616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064751
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= 0.355307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338855 9.220727
2 0.355369 9.670072
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.170585304182140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9821 %
Double Excitation Contribution : 7.0179 %
||T1||/||T2|| : 3.6400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.734296 |
| 1 1 | 2 3 | 112 | | -0.526196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076434 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.067092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9091
Printed all single excitations greater than 0.192854
Printed all double excitations greater than 0.052983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5709 %
Double Excitation Contribution : 25.4291 %
||T1||/||T2|| : 1.7125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.549183 |
| 2 2 | 2 1 | 167 | | -0.229131 |
| 3 3 | 1 1 | 197 | | 0.549183 |
| 3 3 | 2 1 | 198 | | 0.229131 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.199632 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.193962 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.199632 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.193962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.172709
Printed all double excitations greater than 0.100855
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338974 9.223952
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338973 9.223935
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.186980540452851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0032 %
Double Excitation Contribution : 6.9968 %
||T1||/||T2|| : 3.6458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.734256 |
| 1 1 | 2 3 | 112 | | -0.526446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076404 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.067100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.192876
Printed all double excitations greater than 0.052903
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.353474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2986144007 8.1257111875
2 0.3407389881 9.2719795206
3 0.3482854716 9.4773297834
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.227339534263294
@@ 1 2 -124.185214946838244
@@ 1 3 -124.177668463304954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6350 %
Double Excitation Contribution (+/-): 0.2792 % / 1.0858 %
||T1||/||T2|| : 8.5005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.777631 |
| 1 1 | 2 3 | 112 | | -0.421472 |
| 1 1 | 3 3 | 113 | | 0.388485 |
| 1 1 | 5 3 | 115 | | 0.201495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024648 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3206 %
Double Excitation Contribution (+/-): 0.4793 % / 1.2001 %
||T1||/||T2|| : 7.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.448140 |
| 1 1 | 2 3 | 112 | | 0.736288 |
| 2 2 | 1 1 | 166 | | 0.278362 |
| 3 3 | 1 1 | 197 | | 0.278351 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.029130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7829 %
Double Excitation Contribution (+/-): 1.4157 % / 1.8015 %
||T1||/||T2|| : 5.4849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.198265 |
| 1 1 | 2 3 | 112 | | -0.375375 |
| 2 2 | 1 1 | 166 | | 0.567583 |
| 2 2 | 2 1 | 167 | | 0.227961 |
| 3 3 | 1 1 | 197 | | 0.567541 |
| 3 3 | 2 1 | 198 | | 0.227943 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035873
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= 0.348285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298631 8.126172
2 0.340749 9.272242
3 0.348301 9.477750
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.177653024768219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6350 %
Double Excitation Contribution (+/-): 0.2792 % / 1.0858 %
||T1||/||T2|| : 8.5005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.777638 |
| 1 1 | 2 3 | 112 | | -0.421459 |
| 1 1 | 3 3 | 113 | | 0.388484 |
| 1 1 | 5 3 | 115 | | 0.201493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024647 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3215 %
Double Excitation Contribution (+/-): 0.4787 % / 1.1998 %
||T1||/||T2|| : 7.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.448157 |
| 1 1 | 2 3 | 112 | | 0.736334 |
| 2 2 | 1 1 | 166 | | 0.278307 |
| 3 3 | 1 1 | 197 | | 0.278297 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.029089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7855 %
Double Excitation Contribution (+/-): 1.4140 % / 1.8005 %
||T1||/||T2|| : 5.4872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.198074 |
| 1 1 | 2 3 | 112 | | -0.375087 |
| 2 2 | 1 1 | 166 | | 0.567706 |
| 2 2 | 2 1 | 167 | | 0.228012 |
| 3 3 | 1 1 | 197 | | 0.567665 |
| 3 3 | 2 1 | 198 | | 0.227995 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.035858
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= 0.340749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298676 8.127384
2 0.340777 9.273020
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.185176696648455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6365 %
Double Excitation Contribution (+/-): 0.2788 % / 1.0847 %
||T1||/||T2|| : 8.5053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.777644 |
| 1 1 | 2 3 | 112 | | -0.421452 |
| 1 1 | 3 3 | 113 | | 0.388501 |
| 1 1 | 5 3 | 115 | | 0.201482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024638 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3236 %
Double Excitation Contribution (+/-): 0.4777 % / 1.1987 %
||T1||/||T2|| : 7.6584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.448154 |
| 1 1 | 2 3 | 112 | | 0.736309 |
| 2 2 | 1 1 | 166 | | 0.278355 |
| 3 3 | 1 1 | 197 | | 0.278344 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.029031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.198316
Printed all double excitations greater than 0.025895
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298890 8.133219
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298890 8.133201
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.227064294476094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6451 %
Double Excitation Contribution (+/-): 0.2767 % / 1.0782 %
||T1||/||T2|| : 8.5326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.777601 |
| 1 1 | 2 3 | 112 | | -0.421337 |
| 1 1 | 3 3 | 113 | | 0.388793 |
| 1 1 | 5 3 | 115 | | 0.201444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024611 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023280
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.482228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2255817783 6.1383924405
2 0.3993159466 10.8659396433
3 0.4658042948 12.6751796325
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.300372156624036
@@ 2 2 -124.126637988369069
@@ 2 3 -124.060149640138945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5743 %
Double Excitation Contribution : 6.4257 %
||T1||/||T2|| : 3.8161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900167 |
| 2 1 | 2 3 | 64 | | 0.308713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.070136 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.101085 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055013 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193468
Printed all double excitations greater than 0.050698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1058 %
Double Excitation Contribution : 9.8942 %
||T1||/||T2|| : 3.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.321500 |
| 2 1 | 2 3 | 64 | | 0.861525 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150922 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133980 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086471 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.070538 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.189848
Printed all double excitations greater than 0.062910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1917 %
Double Excitation Contribution : 23.8083 %
||T1||/||T2|| : 1.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.201445 |
| 2 1 | 1 2 | 32 | | 0.747687 |
| 2 1 | 2 2 | 33 | | 0.292384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.131660 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.230735 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.114652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8768
Printed all single excitations greater than 0.174576
Printed all double excitations greater than 0.097587
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= 0.465804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225632 6.139764
2 0.399398 10.868166
3 0.465998 12.680450
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= 0.465998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225632 6.139750
2 0.399397 10.868144
3 0.465996 12.680396
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.059957930452143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5818 %
Double Excitation Contribution : 6.4182 %
||T1||/||T2|| : 3.8185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900165 |
| 2 1 | 2 3 | 64 | | 0.308812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.070087 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.101050 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054999 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193475
Printed all double excitations greater than 0.050668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1297 %
Double Excitation Contribution : 9.8703 %
||T1||/||T2|| : 3.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.321734 |
| 2 1 | 2 3 | 64 | | 0.861618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150787 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133947 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086456 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.070110 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.189873
Printed all double excitations greater than 0.062834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3770 %
Double Excitation Contribution : 23.6230 %
||T1||/||T2|| : 1.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.202816 |
| 2 1 | 1 2 | 32 | | 0.748432 |
| 2 1 | 2 2 | 33 | | 0.292593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.130503 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.229038 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.113617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8771
Printed all single excitations greater than 0.174788
Printed all double excitations greater than 0.097207
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= 0.399397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225828 6.145082
2 0.399714 10.876784
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= 0.399714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225827 6.145061
2 0.399713 10.876751
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.126240680586918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6112 %
Double Excitation Contribution : 6.3888 %
||T1||/||T2|| : 3.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900151 |
| 2 1 | 2 3 | 64 | | 0.309214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.069916 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100916 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054932 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193506
Printed all double excitations greater than 0.050552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2317 %
Double Excitation Contribution : 9.7683 %
||T1||/||T2|| : 3.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.322636 |
| 2 1 | 2 3 | 64 | | 0.862029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150337 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133474 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086365 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.068385 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226288 6.157619
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226287 6.157593
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.299666538656538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6810 %
Double Excitation Contribution : 6.3190 %
||T1||/||T2|| : 3.8503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900153 |
| 2 1 | 2 3 | 64 | | 0.310132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.069528 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100591 |
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.054777 |
| 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193578
Printed all double excitations greater than 0.050275
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.453767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1249153567 3.3991197660
2 0.3934363828 10.7059485754
3 0.4393991630 11.9566594464
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.401038578200954
@@ 2 2 -124.132517552110883
@@ 2 3 -124.086554771924384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3255 %
Double Excitation Contribution (+/-): 0.1025 % / 0.5720 %
||T1||/||T2|| : 12.1352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.882932 |
| 2 1 | 2 3 | 64 | | 0.441844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025730 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3192 %
Double Excitation Contribution (+/-): 0.2571 % / 1.4237 %
||T1||/||T2|| : 7.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.444555 |
| 2 1 | 2 3 | 64 | | 0.861206 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.034395 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053202 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.037605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0321 %
Double Excitation Contribution (+/-): 2.2220 % / 6.7459 %
||T1||/||T2|| : 3.1860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.848419 |
| 2 1 | 2 2 | 33 | | 0.384567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.096013 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.116315 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.114168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.190821
Printed all double excitations greater than 0.059893
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= 0.439399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124932 3.399577
2 0.393496 10.707582
3 0.439601 11.962152
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= 0.439601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124932 3.399572
2 0.393496 10.707569
3 0.439601 11.962165
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.086352442149547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3259 %
Double Excitation Contribution (+/-): 0.1024 % / 0.5717 %
||T1||/||T2|| : 12.1390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.882913 |
| 2 1 | 2 3 | 64 | | 0.441886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025735 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3222 %
Double Excitation Contribution (+/-): 0.2564 % / 1.4214 %
||T1||/||T2|| : 7.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.444687 |
| 2 1 | 2 3 | 64 | | 0.861121 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.034337 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053199 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.037605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2251 %
Double Excitation Contribution (+/-): 2.1651 % / 6.6098 %
||T1||/||T2|| : 3.2243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.849231 |
| 2 1 | 2 2 | 33 | | 0.384965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.094089 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.114462 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.111971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059245
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= 0.393496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125002 3.401475
2 0.393704 10.713237
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= 0.393704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125002 3.401470
2 0.393704 10.713224
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.132250175462772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3292 %
Double Excitation Contribution (+/-): 0.1018 % / 0.5690 %
||T1||/||T2|| : 12.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.882844 |
| 2 1 | 2 3 | 64 | | 0.442040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025685 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.2538 % / 1.4108 %
||T1||/||T2|| : 7.6859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.445075 |
| 2 1 | 2 3 | 64 | | 0.860933 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033939 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053110 |
| 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.037572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125348 3.410884
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125347 3.410878
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.400606464195434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3446 %
Double Excitation Contribution (+/-): 0.0990 % / 0.5564 %
||T1||/||T2|| : 12.3121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.882507 |
| 2 1 | 2 3 | 64 | | 0.442798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025464 |
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016191
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.482228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2255817783 6.1383924405
2 0.3993159466 10.8659396433
3 0.4658042948 12.6751796325
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.300372156624036
@@ 3 2 -124.126637988369040
@@ 3 3 -124.060149640138945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5743 %
Double Excitation Contribution : 6.4257 %
||T1||/||T2|| : 3.8161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900167 |
| 3 1 | 2 3 | 64 | | 0.308713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.070136 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.101085 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055013 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193468
Printed all double excitations greater than 0.050698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1058 %
Double Excitation Contribution : 9.8942 %
||T1||/||T2|| : 3.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.321500 |
| 3 1 | 2 3 | 64 | | 0.861525 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150922 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133980 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086471 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.070538 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.189848
Printed all double excitations greater than 0.062910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1917 %
Double Excitation Contribution : 23.8083 %
||T1||/||T2|| : 1.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.201445 |
| 3 1 | 1 2 | 32 | | 0.747687 |
| 3 1 | 2 2 | 33 | | 0.292384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.230735 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.131660 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.114652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8768
Printed all single excitations greater than 0.174576
Printed all double excitations greater than 0.097587
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= 0.465804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225632 6.139764
2 0.399398 10.868166
3 0.465998 12.680450
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= 0.465998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225632 6.139750
2 0.399397 10.868144
3 0.465996 12.680396
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.059957930452143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5818 %
Double Excitation Contribution : 6.4182 %
||T1||/||T2|| : 3.8185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900165 |
| 3 1 | 2 3 | 64 | | 0.308812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.070087 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.101050 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054999 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193475
Printed all double excitations greater than 0.050668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1297 %
Double Excitation Contribution : 9.8703 %
||T1||/||T2|| : 3.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.321734 |
| 3 1 | 2 3 | 64 | | 0.861618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150787 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133947 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086456 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.070110 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.189873
Printed all double excitations greater than 0.062834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3770 %
Double Excitation Contribution : 23.6230 %
||T1||/||T2|| : 1.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.202816 |
| 3 1 | 1 2 | 32 | | 0.748432 |
| 3 1 | 2 2 | 33 | | 0.292593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.229038 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.130503 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.113617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8771
Printed all single excitations greater than 0.174788
Printed all double excitations greater than 0.097207
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= 0.399397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225828 6.145082
2 0.399714 10.876784
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= 0.399714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225827 6.145061
2 0.399713 10.876751
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.126240680586875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6112 %
Double Excitation Contribution : 6.3888 %
||T1||/||T2|| : 3.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900151 |
| 3 1 | 2 3 | 64 | | 0.309214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.069916 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100916 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054932 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193506
Printed all double excitations greater than 0.050552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2317 %
Double Excitation Contribution : 9.7683 %
||T1||/||T2|| : 3.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.322636 |
| 3 1 | 2 3 | 64 | | 0.862029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.150337 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.133474 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.086365 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.068385 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.189981
Printed all double excitations greater than 0.062509
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226288 6.157619
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226287 6.157593
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.299666538656538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6810 %
Double Excitation Contribution : 6.3190 %
||T1||/||T2|| : 3.8503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900153 |
| 3 1 | 2 3 | 64 | | 0.310132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.069528 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.100591 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.054777 |
| 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.054777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.193578
Printed all double excitations greater than 0.050275
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.453767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1249153567 3.3991197660
2 0.3934363828 10.7059485754
3 0.4393991630 11.9566594464
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.401038578200954
@@ 3 2 -124.132517552110841
@@ 3 3 -124.086554771924384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3255 %
Double Excitation Contribution (+/-): 0.1025 % / 0.5720 %
||T1||/||T2|| : 12.1352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.882932 |
| 3 1 | 2 3 | 64 | | 0.441844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025730 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3192 %
Double Excitation Contribution (+/-): 0.2571 % / 1.4237 %
||T1||/||T2|| : 7.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.444555 |
| 3 1 | 2 3 | 64 | | 0.861206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.034395 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053202 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.037605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0321 %
Double Excitation Contribution (+/-): 2.2220 % / 6.7459 %
||T1||/||T2|| : 3.1860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.848419 |
| 3 1 | 2 2 | 33 | | 0.384567 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.116315 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.096013 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.114168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.190821
Printed all double excitations greater than 0.059893
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= 0.439399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124932 3.399577
2 0.393496 10.707582
3 0.439601 11.962152
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= 0.439601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124932 3.399572
2 0.393496 10.707569
3 0.439601 11.962165
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.086352442149547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3259 %
Double Excitation Contribution (+/-): 0.1024 % / 0.5717 %
||T1||/||T2|| : 12.1390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.882913 |
| 3 1 | 2 3 | 64 | | 0.441886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025735 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3222 %
Double Excitation Contribution (+/-): 0.2564 % / 1.4214 %
||T1||/||T2|| : 7.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.444687 |
| 3 1 | 2 3 | 64 | | 0.861121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.034337 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053199 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.037605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2251 %
Double Excitation Contribution (+/-): 2.1651 % / 6.6098 %
||T1||/||T2|| : 3.2243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.849231 |
| 3 1 | 2 2 | 33 | | 0.384965 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.114462 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.094089 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.111971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059245
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= 0.393496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125002 3.401475
2 0.393704 10.713237
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= 0.393704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125002 3.401470
2 0.393704 10.713224
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.132250175462730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3292 %
Double Excitation Contribution (+/-): 0.1018 % / 0.5690 %
||T1||/||T2|| : 12.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.882844 |
| 3 1 | 2 3 | 64 | | 0.442040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025685 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.2538 % / 1.4108 %
||T1||/||T2|| : 7.6859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.445075 |
| 3 1 | 2 3 | 64 | | 0.860933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033939 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053110 |
| 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.037572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125348 3.410884
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125347 3.410878
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.400606464195434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3446 %
Double Excitation Contribution (+/-): 0.0990 % / 0.5564 %
||T1||/||T2|| : 12.3121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.882507 |
| 3 1 | 2 3 | 64 | | 0.442798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025464 |
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016191
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.424730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3548361206 9.6555820084
2 0.3654805188 9.9452308185
3 0.3948421351 10.7442010417
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.171117814371001
@@ 4 2 -124.160473416134906
@@ 4 3 -124.131111799795804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5113 %
Double Excitation Contribution : 32.4887 %
||T1||/||T2|| : 1.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.522278 |
| 2 3 | 2 1 | 81 | | 0.218158 |
| 3 2 | 1 1 | 49 | | 0.522278 |
| 3 2 | 2 1 | 50 | | 0.218158 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.385654 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.187131 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.187131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.164331
Printed all double excitations greater than 0.113998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1747 %
Double Excitation Contribution : 11.8253 %
||T1||/||T2|| : 2.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.606894 |
| 2 3 | 2 1 | 81 | | -0.251117 |
| 3 2 | 1 1 | 49 | | 0.606894 |
| 3 2 | 2 1 | 50 | | 0.251117 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.080798 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.080798 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.080798 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.080798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.187803
Printed all double excitations greater than 0.068776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6818 %
Double Excitation Contribution : 69.3182 %
||T1||/||T2|| : 0.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.305239 |
| 2 3 | 2 1 | 81 | | 0.124321 |
| 3 2 | 1 1 | 49 | | 0.305239 |
| 3 2 | 2 1 | 50 | | 0.124321 |
| 4 1 | 1 3 | 33 | | -0.276403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.652809 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.309341 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.309341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.110782
Printed all double excitations greater than 0.166515
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= 0.394842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355072 9.661996
2 0.365647 9.949774
3 0.395197 10.753860
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= 0.395197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355070 9.661937
2 0.365646 9.949737
3 0.395193 10.753750
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.130760897029575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.7770 %
Double Excitation Contribution : 32.2230 %
||T1||/||T2|| : 1.4503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.523423 |
| 2 3 | 2 1 | 81 | | 0.218547 |
| 3 2 | 1 1 | 49 | | 0.523423 |
| 3 2 | 2 1 | 50 | | 0.218547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.383711 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.186280 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.186280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.164654
Printed all double excitations greater than 0.113531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2714 %
Double Excitation Contribution : 11.7286 %
||T1||/||T2|| : 2.7434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.607261 |
| 2 3 | 2 1 | 81 | | -0.251164 |
| 3 2 | 1 1 | 49 | | 0.607261 |
| 3 2 | 2 1 | 50 | | 0.251164 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.080218 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.080218 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.080218 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.080218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.187906
Printed all double excitations greater than 0.068494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.5978 %
Double Excitation Contribution : 69.4022 %
||T1||/||T2|| : 0.6640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.304260 |
| 2 3 | 2 1 | 81 | | 0.123826 |
| 3 2 | 1 1 | 49 | | 0.304260 |
| 3 2 | 2 1 | 50 | | 0.123826 |
| 4 1 | 1 3 | 33 | | -0.277458 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.653457 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.309799 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.309799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.110631
Printed all double excitations greater than 0.166616
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= 0.365646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355290 9.667919
2 0.365804 9.954035
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= 0.365804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355289 9.667894
2 0.365803 9.954019
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.160150460129231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0336 %
Double Excitation Contribution : 31.9664 %
||T1||/||T2|| : 1.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.524540 |
| 2 3 | 2 1 | 81 | | 0.218890 |
| 3 2 | 1 1 | 49 | | 0.524540 |
| 3 2 | 2 1 | 50 | | 0.218890 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.381805 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.185450 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.185450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.164965
Printed all double excitations greater than 0.113078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3622 %
Double Excitation Contribution : 11.6378 %
||T1||/||T2|| : 2.7555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.607617 |
| 2 3 | 2 1 | 81 | | -0.251183 |
| 3 2 | 1 1 | 49 | | 0.607617 |
| 3 2 | 2 1 | 50 | | 0.251183 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.079677 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.079677 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.079677 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.079677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.188002
Printed all double excitations greater than 0.068229
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355367 9.670041
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.170586438920765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0799 %
Double Excitation Contribution : 31.9201 %
||T1||/||T2|| : 1.4604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.524731 |
| 2 3 | 2 1 | 81 | | 0.218946 |
| 3 2 | 1 1 | 49 | | 0.524731 |
| 3 2 | 2 1 | 50 | | 0.218946 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.381573 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.185362 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.185362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.165021
Printed all double excitations greater than 0.112996
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.417686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3483241978 9.4783835749
2 0.3570504649 9.7158373827
3 0.3818001865 10.3893115671
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.177629737180439
@@ 4 2 -124.168903470041386
@@ 4 3 -124.144153748412208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3691 %
Double Excitation Contribution (+/-): 1.5538 % / 22.0771 %
||T1||/||T2|| : 1.7977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.564822 |
| 2 3 | 2 1 | 81 | | -0.234059 |
| 3 2 | 1 1 | 49 | | 0.564822 |
| 3 2 | 2 1 | 50 | | 0.234059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.345601 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.174583 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.174583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.174779
Printed all double excitations greater than 0.097223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9839 %
Double Excitation Contribution (+/-): 1.0277 % / 2.9883 %
||T1||/||T2|| : 4.8888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.630551 |
| 2 3 | 2 1 | 81 | | 0.260262 |
| 3 2 | 1 1 | 49 | | 0.630551 |
| 3 2 | 2 1 | 50 | | 0.260262 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040607 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5279 %
Double Excitation Contribution (+/-): 1.4795 % / 22.9926 %
||T1||/||T2|| : 1.7568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.561911 |
| 2 3 | 2 1 | 81 | | -0.229779 |
| 3 2 | 1 1 | 49 | | 0.561911 |
| 3 2 | 2 1 | 50 | | 0.229779 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.348229 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.174120 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.174120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.173814
Printed all double excitations greater than 0.098939
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= 0.381800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348717 9.489062
2 0.357195 9.719767
3 0.382255 10.401679
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= 0.382255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348715 9.489006
2 0.357198 9.719853
3 0.382252 10.401598
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.143702237999122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8650 %
Double Excitation Contribution (+/-): 1.5287 % / 21.6063 %
||T1||/||T2|| : 1.8228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.566680 |
| 2 3 | 2 1 | 81 | | -0.234742 |
| 3 2 | 1 1 | 49 | | 0.566680 |
| 3 2 | 2 1 | 50 | | 0.234742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.341500 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.172584 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.172584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.175345
Printed all double excitations greater than 0.096198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0234 %
Double Excitation Contribution (+/-): 1.0190 % / 2.9576 %
||T1||/||T2|| : 4.9140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.630718 |
| 2 3 | 2 1 | 81 | | 0.260230 |
| 3 2 | 1 1 | 49 | | 0.630718 |
| 3 2 | 2 1 | 50 | | 0.260230 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040224 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1881 %
Double Excitation Contribution (+/-): 1.4728 % / 23.3391 %
||T1||/||T2|| : 1.7408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.560706 |
| 2 3 | 2 1 | 81 | | -0.229091 |
| 3 2 | 1 1 | 49 | | 0.560706 |
| 3 2 | 2 1 | 50 | | 0.229091 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.351711 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.175925 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.175925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.173422
Printed all double excitations greater than 0.099623
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= 0.357198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348976 9.496126
2 0.357300 9.722639
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= 0.357300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348977 9.496134
2 0.357301 9.722658
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.168652803823420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2003 %
Double Excitation Contribution (+/-): 1.5116 % / 21.2881 %
||T1||/||T2|| : 1.8401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.567954 |
| 2 3 | 2 1 | 81 | | -0.235155 |
| 3 2 | 1 1 | 49 | | 0.567954 |
| 3 2 | 2 1 | 50 | | 0.235155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.338696 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.171221 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.171221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.175727
Printed all double excitations greater than 0.095498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0504 %
Double Excitation Contribution (+/-): 1.0131 % / 2.9365 %
||T1||/||T2|| : 4.9314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.630846 |
| 2 3 | 2 1 | 81 | | 0.260171 |
| 3 2 | 1 1 | 49 | | 0.630846 |
| 3 2 | 2 1 | 50 | | 0.260171 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.039980 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.039980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039747
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349056 9.498301
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.176897779181218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2958 %
Double Excitation Contribution (+/-): 1.5059 % / 21.1984 %
||T1||/||T2|| : 1.8451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.568327 |
| 2 3 | 2 1 | 81 | | -0.235241 |
| 3 2 | 1 1 | 49 | | 0.568327 |
| 3 2 | 2 1 | 50 | | 0.235241 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.337910 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.170842 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.170842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.175836
Printed all double excitations greater than 0.095298
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1426384174
Total MP2 energy: -124.5017447335
Total CC2 energy: -124.5088770497
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3407741 | 9.27294 | 74791.270 | 95.97 |
| ^1A1 | 2 | 0.3575876 | 9.73045 | 78481.400 | 93.03 |
| ^1A1 | 3 | 0.3678254 | 10.00904 | 80728.339 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2984586 | 8.12147 | 65504.085 | 99.34 |
| ^3A1 | 2 | 0.3366195 | 9.15988 | 73879.432 | 98.72 |
| ^3A1 | 3 | 0.3428756 | 9.33012 | 75252.493 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2264236 | 6.16130 | 49694.242 | 96.81 |
| ^1B1 | 2 | 0.4037169 | 10.98570 | 88605.620 | 96.57 |
| ^1B1 | 3 | 0.4716665 | 12.83470 | 103518.822 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1176347 | 3.20100 | 25817.828 | 99.67 |
| ^3B1 | 2 | 0.3934759 | 10.70702 | 86357.968 | 99.23 |
| ^3B1 | 3 | 0.4439573 | 12.08069 | 97437.354 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2264236 | 6.16130 | 49694.242 | 96.81 |
| ^1B2 | 2 | 0.4037169 | 10.98570 | 88605.620 | 96.57 |
| ^1B2 | 3 | 0.4716665 | 12.83470 | 103518.822 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1176347 | 3.20100 | 25817.828 | 99.67 |
| ^3B2 | 2 | 0.3934759 | 10.70702 | 86357.968 | 99.23 |
| ^3B2 | 3 | 0.4439573 | 12.08069 | 97437.354 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3575859 | 9.73041 | 78481.038 | 91.80 |
| ^1A2 | 2 | 0.3583394 | 9.75091 | 78646.414 | 92.40 |
| ^1A2 | 3 | 0.5293304 | 14.40381 | 116174.601 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3504470 | 9.53615 | 76914.227 | 97.47 |
| ^3A2 | 2 | 0.3578620 | 9.73792 | 78541.633 | 97.23 |
| ^3A2 | 3 | 0.5229800 | 14.23101 | 114780.852 | 99.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1681029445
2 ^1A1 -124.1512894774
3 ^1A1 -124.1410516707
1 ^3A1 -124.2104184750
2 ^3A1 -124.1722575856
3 ^3A1 -124.1660014617
1 ^1B1 -124.2824534224
2 ^1B1 -124.1051601342
3 ^1B1 -124.0372105880
1 ^3B1 -124.3912423677
2 ^3B1 -124.1154011913
3 ^3B1 -124.0649197933
1 ^1B2 -124.2824534224
2 ^1B2 -124.1051601342
3 ^1B2 -124.0372105880
1 ^3B2 -124.3912423677
2 ^3B2 -124.1154011913
3 ^3B2 -124.0649197933
1 ^1A2 -124.1512911256
2 ^1A2 -124.1505376158
3 ^1A2 -123.9795466129
1 ^3A2 -124.1584300416
2 ^3A2 -124.1510150345
3 ^3A2 -123.9858970010
Total SCF energy: -124.1426384174
Total RSTAR energy: -124.5088770497
Total CCSD energy: -124.5104590151
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3482111 | 9.47531 | 76423.502 | 94.89 |
| ^1A1 | 2 | 0.3678791 | 10.01050 | 80740.128 | 85.41 |
| ^1A1 | 3 | 0.3688302 | 10.03638 | 80948.875 | 92.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3052473 | 8.30620 | 66994.029 | 99.00 |
| ^3A1 | 2 | 0.3450172 | 9.38840 | 75722.519 | 98.91 |
| ^3A1 | 3 | 0.3534737 | 9.61851 | 77578.506 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2279949 | 6.20406 | 50039.088 | 94.53 |
| ^1B1 | 2 | 0.4058453 | 11.04361 | 89072.748 | 92.52 |
| ^1B1 | 3 | 0.4822280 | 13.12209 | 105836.809 | 89.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1242359 | 3.38063 | 27266.634 | 99.47 |
| ^3B1 | 2 | 0.3991330 | 10.86096 | 87599.557 | 98.75 |
| ^3B1 | 3 | 0.4537670 | 12.34763 | 99590.347 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2279949 | 6.20406 | 50039.088 | 94.53 |
| ^1B2 | 2 | 0.4058453 | 11.04361 | 89072.748 | 92.52 |
| ^1B2 | 3 | 0.4822280 | 13.12209 | 105836.809 | 89.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1242359 | 3.38063 | 27266.634 | 99.47 |
| ^3B2 | 2 | 0.3991330 | 10.86096 | 87599.557 | 98.75 |
| ^3B2 | 3 | 0.4537670 | 12.34763 | 99590.347 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3678799 | 10.01052 | 80740.312 | 81.60 |
| ^1A2 | 2 | 0.3756162 | 10.22104 | 82438.230 | 93.22 |
| ^1A2 | 3 | 0.4247304 | 11.55750 | 93217.547 | 27.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3650565 | 9.93369 | 80120.636 | 97.74 |
| ^3A2 | 2 | 0.3654837 | 9.94532 | 80214.402 | 92.60 |
| ^3A2 | 3 | 0.4176861 | 11.36582 | 91671.509 | 44.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1622479168
2 ^1A1 -124.1425799216
3 ^1A1 -124.1416287974
1 ^3A1 -124.2052117557
2 ^3A1 -124.1654418291
3 ^3A1 -124.1569853314
1 ^1B1 -124.2824641535
2 ^1B1 -124.1046137103
3 ^1B1 -124.0282310266
1 ^3B1 -124.3862230867
2 ^3B1 -124.1113260596
3 ^3B1 -124.0566920013
1 ^1B2 -124.2824641535
2 ^1B2 -124.1046137103
3 ^1B2 -124.0282310266
1 ^3B2 -124.3862230867
2 ^3B2 -124.1113260596
3 ^3B2 -124.0566920013
1 ^1A2 -124.1425790815
2 ^1A2 -124.1348427977
3 ^1A2 -124.0857286159
1 ^3A2 -124.1454025351
2 ^3A2 -124.1449753037
3 ^3A2 -124.0927728836
Total SCF energy: -124.1426384174
Total RSTAR energy: -124.5104590151
Total CC3 energy: -124.5259539349
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3389734 | 9.22394 | 74396.060 | 93.00 |
| ^1A1 | 2 | 0.3553686 | 9.67007 | 77994.399 | 74.57 |
| ^1A1 | 3 | 0.3631227 | 9.88107 | 79696.229 | 89.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2988896 | 8.13320 | 65598.693 | 98.65 |
| ^3A1 | 2 | 0.3407772 | 9.27302 | 74791.958 | 98.32 |
| ^3A1 | 3 | 0.3483009 | 9.47775 | 76443.213 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2262874 | 6.15759 | 49664.342 | 93.68 |
| ^1B1 | 2 | 0.3997133 | 10.87675 | 87726.918 | 90.23 |
| ^1B1 | 3 | 0.4659960 | 12.68040 | 102274.300 | 76.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1253475 | 3.41088 | 27510.590 | 99.34 |
| ^3B1 | 2 | 0.3937038 | 10.71322 | 86407.987 | 98.34 |
| ^3B1 | 3 | 0.4396015 | 11.96217 | 96481.375 | 91.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2262874 | 6.15759 | 49664.342 | 93.68 |
| ^1B2 | 2 | 0.3997133 | 10.87675 | 87726.918 | 90.23 |
| ^1B2 | 3 | 0.4659960 | 12.68040 | 102274.300 | 76.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1253475 | 3.41088 | 27510.590 | 99.34 |
| ^3B2 | 2 | 0.3937038 | 10.71322 | 86407.987 | 98.34 |
| ^3B2 | 3 | 0.4396015 | 11.96217 | 96481.375 | 91.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3553675 | 9.67004 | 77994.149 | 68.08 |
| ^1A2 | 2 | 0.3658035 | 9.95402 | 80284.582 | 88.36 |
| ^1A2 | 3 | 0.3951930 | 10.75375 | 86734.846 | 30.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3490562 | 9.49830 | 76608.970 | 77.30 |
| ^3A2 | 2 | 0.3573011 | 9.72266 | 78418.533 | 96.05 |
| ^3A2 | 3 | 0.3822517 | 10.40160 | 83894.550 | 75.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1869805405
2 ^1A1 -124.1705853042
3 ^1A1 -124.1628311952
1 ^3A1 -124.2270642945
2 ^3A1 -124.1851766966
3 ^3A1 -124.1776530248
1 ^1B1 -124.2996665387
2 ^1B1 -124.1262406806
3 ^1B1 -124.0599579305
1 ^3B1 -124.4006064642
2 ^3B1 -124.1322501755
3 ^3B1 -124.0863524421
1 ^1B2 -124.2996665387
2 ^1B2 -124.1262406806
3 ^1B2 -124.0599579305
1 ^3B2 -124.4006064642
2 ^3B2 -124.1322501755
3 ^3B2 -124.0863524421
1 ^1A2 -124.1705864389
2 ^1A2 -124.1601504601
3 ^1A2 -124.1307608970
1 ^3A2 -124.1768977792
2 ^3A2 -124.1686528038
3 ^3A2 -124.1437022380
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 57079.763 14488.244
Date and time (Linux) : Wed Jan 22 17:26:06 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 51 minutes 28 seconds
Total wall time used in DALTON: 4 hours 1 minute 31 seconds
Date and time (Linux) : Wed Jan 22 17:26:06 2020
Host name : nazare073.cluster
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