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BSE-PES/Data/diatomics/BF/QZ/bf_bf-10.out
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 09:39:25 2020
Host name : nazare040.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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 0.36688257 Isotope 1
5 : 0.00000000 0.00000000 -0.63311743 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6331174310
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.951850 0.000000 1.000000 0.000000
IC 1.951850 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 258923.08 MHz ( 8.636744 cm-1)
@ Nuclear repulsion energy : 45.000000000000 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 0.13635597 0.34658227 1.15607402
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.29 seconds
Total CPU time used in HERMIT: 4.61 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.415269 -7.997135 -1.717838 -0.695650 -0.260356
-0.098853
Huckel EWMO eigenvalues for symmetry : 2
-0.878475 -0.161425
Huckel EWMO eigenvalues for symmetry : 3
-0.878475 -0.161425
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 09:39:27 2020
Host name : nazare040.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.12 seconds
WALL time used in FORMSUP is 0.54 seconds
@ 1 -117.838834769 9.49D+00 -1.18D+02 5 1 1 0
Virial theorem: -V/T = 1.898360
@ MULPOP B -1.28; F 1.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -119.454707998 2.73D+00 -1.62D+00 5 1 1 0
Virial theorem: -V/T = 1.853657
@ MULPOP B -1.17; F 1.17;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -119.626669197 6.67D-01 -1.72D-01 5 1 1 0
Virial theorem: -V/T = 1.891571
@ MULPOP B -1.51; F 1.51;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -119.642085600 1.10D-01 -1.54D-02 5 1 1 0
Virial theorem: -V/T = 1.885990
@ MULPOP B -1.57; F 1.57;
-----------------------------------------------------------------------------
@ 5 -119.643237230 2.04D-02 -1.15D-03 5 1 1 0
Virial theorem: -V/T = 1.886153
@ MULPOP B -1.56; F 1.56;
-----------------------------------------------------------------------------
@ 6 -119.643298909 5.74D-03 -6.17D-05 5 1 1 0
Virial theorem: -V/T = 1.886173
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 7 -119.643303754 1.31D-03 -4.84D-06 5 1 1 0
Virial theorem: -V/T = 1.886194
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 8 -119.643304281 2.57D-04 -5.27D-07 5 1 1 0
Virial theorem: -V/T = 1.886189
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 9 -119.643304291 2.88D-05 -1.08D-08 5 1 1 0
Virial theorem: -V/T = 1.886190
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 10 -119.643304291 3.23D-06 -7.67D-11 5 1 1 0
Virial theorem: -V/T = 1.886190
@ MULPOP B -1.54; F 1.54;
-----------------------------------------------------------------------------
@ 11 -119.643304291 6.06D-07 -1.34D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -119.643304291466 6.06D-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 -26.67490255 -8.22245604 -1.77257287 -0.72151664 -0.34415256
0.08875615 0.17221007 0.36549264 0.37954398 0.42983110
0.58091512 0.68669496 0.96798850 1.03143582 1.16394570
1.16942254 1.36986104 1.40687719 1.87475165 2.15557512
2.18013936 2.34950783 2.40486013 2.90818252 3.02888987
2 B1 -1.32921198 0.11241383 0.35468027 0.41700549 0.68462944
0.95861705 1.19288041 1.23201313 1.44008014 1.90862328
2.24498672 2.66769037 3.29580006 3.56239839 3.83623766
3.93102500 4.51986807 4.91197440 5.35294993 5.82191728
6.74188145
3 B2 -1.32921198 0.11241383 0.35468027 0.41700549 0.68462944
0.95861705 1.19288041 1.23201313 1.44008014 1.90862328
2.24498672 2.66769037 3.29580006 3.56239839 3.83623766
3.93102500 4.51986807 4.91197440 5.35294993 5.82191728
6.74188145
4 A2 0.37954398 1.03143582 1.16394570 2.18013936 2.40486013
3.42203009 3.61265915 4.33939790 4.96143289 5.72312933
7.96497271 11.86035830 12.59693007 15.49620195 16.27140362
31.47917444
E(LUMO) : 0.08875615 au (symmetry 1)
- E(HOMO) : -0.34415256 au (symmetry 1)
------------------------------------------
gap : 0.43290871 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.420 0.864
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -119.643304291466
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -164.643304291466
@ Final gradient norm: 0.000000606025
Date and time (Linux) : Wed Jan 22 09:39:27 2020
Host name : nazare040.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0085 0.9904 -0.0310 0.0049 -0.0111 0.0514 -0.0931
2 B :s 0.0224 0.0962 0.9689 -1.2345 -0.7423 0.3162 -0.6670
3 B :s -0.0612 0.8333 -0.0693 -1.2643 0.5744 0.5049 -4.2177
4 B :s -0.0157 -0.2539 -0.6178 1.2947 0.0360 -5.5259 7.0461
5 B :s -0.0068 -0.0283 -0.2807 0.4239 -0.2911 -6.0709 5.9950
6 B :pz 0.0204 0.5285 0.8131 -1.9285 0.7541 -0.2372 0.2851
7 B :pz -0.0449 -0.0294 -0.1653 -0.1367 0.0276 -2.2520 -1.7771
8 B :pz -0.0092 -0.2511 -0.4042 0.8088 -0.2201 2.2564 2.9833
9 B :pz -0.0052 -0.1357 -0.2078 0.5069 -0.0961 -0.9341 -1.5813
10 B :dxx -0.0005 -0.0093 -0.0083 0.0167 -0.0084 -0.1040 0.1235
11 B :dyy -0.0005 -0.0093 -0.0083 0.0167 -0.0084 -0.1040 0.1235
12 B :dzz -0.0010 0.0246 0.0165 -0.0649 0.0113 -0.1353 0.0122
13 B :dxx 0.0019 -0.0283 0.0007 0.0663 0.0303 1.0735 -1.1604
14 B :dyy 0.0019 -0.0283 0.0007 0.0663 0.0303 1.0735 -1.1604
15 B :dzz -0.0026 -0.0900 -0.0034 0.1052 0.0393 0.5430 -1.3958
16 B :dxx 0.0001 0.0031 0.0019 -0.0206 0.0100 1.2345 -1.3091
17 B :dyy 0.0001 0.0031 0.0019 -0.0206 0.0100 1.2345 -1.3091
18 B :dzz 0.0003 -0.0005 0.0002 -0.0154 0.0455 1.1980 -1.3994
19 B :fxxz 0.0009 0.0177 0.0038 -0.0079 0.0074 0.0185 0.0137
20 B :fyyz 0.0009 0.0177 0.0038 -0.0079 0.0074 0.0185 0.0137
21 B :fzzz 0.0012 0.0197 0.0079 -0.0161 0.0090 0.0069 -0.0143
22 B :fxxz 0.0001 -0.0142 0.0006 0.0278 0.0059 -0.3324 -0.2309
23 B :fyyz 0.0001 -0.0142 0.0006 0.0278 0.0059 -0.3324 -0.2309
24 B :fzzz -0.0003 -0.0160 0.0014 0.0275 0.0100 -0.3683 -0.3082
25 B :g500 -0.0000 -0.0027 -0.0004 0.0017 -0.0030 -0.0421 0.0462
26 B :g500 -0.0001 -0.0055 -0.0009 0.0034 -0.0059 -0.0843 0.0923
27 B :g500 -0.0003 0.0037 0.0006 -0.0106 -0.0028 -0.0665 0.0799
28 B :g500 -0.0000 -0.0027 -0.0004 0.0017 -0.0030 -0.0421 0.0462
29 B :g500 -0.0003 0.0037 0.0006 -0.0106 -0.0028 -0.0665 0.0799
30 B :g500 -0.0001 0.0064 0.0017 -0.0126 0.0006 -0.0240 0.0307
31 F :s 1.0021 -0.0247 -0.0050 -0.0041 -0.0006 -0.0047 -0.0141
32 F :s 0.0187 0.1607 1.0208 -0.2392 0.2037 0.0406 0.0457
33 F :s 0.0009 0.0089 -0.0242 0.0605 0.0231 0.1346 0.3538
34 F :s 0.0510 -0.8897 -0.1870 1.7502 -0.3764 1.7114 1.8110
35 F :s -0.0081 0.4737 -0.0060 -0.9697 -0.1797 3.1818 -3.9201
36 F :pz -0.0354 -0.1886 0.0317 1.1863 0.0411 0.1540 0.0295
37 F :pz 0.0195 -0.0710 -0.0193 0.1657 -0.0404 0.0381 -0.0951
38 F :pz -0.0122 0.7181 0.0844 -1.2882 0.3396 -0.7512 0.4191
39 F :pz 0.0084 0.0005 -0.0057 0.1099 0.1279 -0.4750 1.0632
43 F :dxx -0.0006 -0.0094 0.0010 0.0108 -0.0050 0.0127 0.0185
44 F :dyy -0.0006 -0.0094 0.0010 0.0108 -0.0050 0.0127 0.0185
45 F :dzz -0.0063 0.0154 0.0168 -0.0237 0.0169 0.0033 0.0507
46 F :dxx 0.0050 -0.0604 -0.0068 0.1556 -0.0175 0.1637 0.3935
47 F :dyy 0.0050 -0.0604 -0.0068 0.1556 -0.0175 0.1637 0.3935
48 F :dzz 0.0059 -0.1143 -0.0116 0.2519 -0.0324 0.1845 0.2395
52 F :fxxz 0.0010 -0.0385 -0.0094 0.0796 -0.0154 0.0207 -0.0442
53 F :fyyz 0.0010 -0.0385 -0.0094 0.0796 -0.0154 0.0207 -0.0442
54 F :fzzz 0.0015 -0.0354 -0.0066 0.0724 -0.0161 0.0309 -0.0209
Orbital 8 9 10 11 12 13 14
1 B :s -0.1118 0.0000 -0.1449 0.1601 0.2995 -0.0682 -0.0000
2 B :s -0.8415 0.0000 -0.5142 0.3794 1.4996 0.3508 0.0000
3 B :s -4.8266 -0.0000 -4.2906 9.8278 0.5525 -6.1542 0.0000
4 B :s -24.0780 0.0000 7.7427 -22.3065 32.9635 -54.0459 -0.0000
5 B :s -3.7650 0.0000 7.9095 -6.6592 1.7749 -5.7840 -0.0000
6 B :pz 0.0658 -0.0000 -0.4807 0.6333 0.3939 0.5404 0.0000
7 B :pz -7.5397 -0.0000 2.2043 3.1309 -5.4058 -14.8607 0.0000
8 B :pz 3.8408 -0.0000 -7.3493 -9.9284 -14.2249 10.6912 0.0000
9 B :pz -0.4823 0.0000 1.0829 1.1926 -0.3751 -0.8447 -0.0000
10 B :dxx 0.0336 -0.1457 0.2800 -0.2714 -0.2174 -0.1611 0.2053
11 B :dyy 0.0336 0.1457 0.2800 -0.2714 -0.2174 -0.1611 -0.2053
12 B :dzz -0.1126 -0.0000 0.1270 -0.1096 -1.6051 -0.0851 0.0000
13 B :dxx 0.3160 0.7614 -2.3572 2.6963 4.2577 1.6186 -2.0790
14 B :dyy 0.3160 -0.7614 -2.3572 2.6963 4.2577 1.6186 2.0790
15 B :dzz -1.3303 0.0000 -1.7165 3.0390 3.6142 -2.3905 -0.0000
16 B :dxx 1.9767 -0.6640 -1.8828 2.3813 -0.8893 3.0308 0.5075
17 B :dyy 1.9767 0.6640 -1.8828 2.3813 -0.8893 3.0308 -0.5075
18 B :dzz 0.5375 -0.0000 -3.0465 1.9230 -3.4827 2.1828 0.0000
19 B :fxxz 0.0539 -0.0097 0.0189 0.0312 0.5055 0.0302 -0.0630
20 B :fyyz 0.0539 0.0097 0.0189 0.0312 0.5055 0.0302 0.0630
21 B :fzzz -0.0096 0.0000 -0.0184 0.0560 0.1751 -0.0380 -0.0000
22 B :fxxz -1.3803 -0.0372 0.6224 0.6488 3.0118 -3.3044 -0.3316
23 B :fyyz -1.3803 0.0372 0.6224 0.6488 3.0118 -3.3044 0.3316
24 B :fzzz -1.5814 0.0000 0.5343 0.7427 2.1910 -3.5670 -0.0000
25 B :g500 -0.0078 -0.0652 0.0991 -0.1073 -0.1294 -0.0768 0.1456
26 B :g500 -0.0156 0.0000 0.1983 -0.2145 -0.2589 -0.1535 -0.0000
27 B :g500 0.0382 -0.0719 0.1486 -0.1878 -0.4749 0.0387 0.0969
28 B :g500 -0.0078 0.0652 0.0991 -0.1073 -0.1294 -0.0768 -0.1456
29 B :g500 0.0382 0.0719 0.1486 -0.1878 -0.4749 0.0387 -0.0969
30 B :g500 0.0349 -0.0000 0.0337 -0.0832 -0.4096 0.1103 0.0000
31 F :s 0.0316 -0.0000 0.0381 0.0464 -0.0446 0.0362 -0.0000
32 F :s 0.0352 -0.0000 0.2878 0.3952 -0.2076 0.3302 -0.0000
33 F :s -0.2248 0.0000 -0.3486 -0.7338 2.5125 -0.2340 -0.0000
34 F :s 1.0944 0.0000 -1.5146 -4.0211 23.4282 0.5083 -0.0000
35 F :s 33.0333 -0.0000 4.5824 13.3174 -66.5649 63.9022 0.0000
36 F :pz 0.1589 -0.0000 0.2854 0.0297 -0.1565 -0.1872 0.0000
37 F :pz -0.1621 0.0000 -0.0216 0.1439 0.5678 -0.3812 -0.0000
38 F :pz -0.4675 -0.0000 0.6130 -0.5787 -5.0999 -0.2918 0.0000
39 F :pz -3.9871 0.0000 1.4803 -1.0248 21.6012 -8.4540 -0.0000
40 F :dxx -0.0109 -0.0015 -0.0112 -0.0204 0.0192 -0.0076 -0.0025
41 F :dyy -0.0109 0.0015 -0.0112 -0.0204 0.0192 -0.0076 0.0025
42 F :dzz -0.0149 -0.0000 -0.0168 -0.0055 0.0185 -0.0201 0.0000
43 F :dxx -0.0207 -0.0031 -0.0256 -0.0505 0.1752 -0.0239 -0.0243
44 F :dyy -0.0207 0.0031 -0.0256 -0.0505 0.1752 -0.0239 0.0243
45 F :dzz -0.0169 0.0000 -0.0124 -0.0678 0.2899 -0.0105 -0.0000
46 F :dxx -0.6175 0.0296 -0.4913 -1.0006 3.8097 -1.0382 0.2470
47 F :dyy -0.6175 -0.0296 -0.4913 -1.0006 3.8097 -1.0382 -0.2470
48 F :dzz -0.6483 0.0000 -0.6131 -0.7846 2.8764 -1.0800 -0.0000
51 F :fzzz 0.0019 0.0000 0.0011 0.0040 0.0118 0.0014 -0.0000
52 F :fxxz -0.0481 -0.0047 0.0130 0.1002 0.4523 -0.1623 -0.0360
53 F :fyyz -0.0481 0.0047 0.0130 0.1002 0.4523 -0.1623 0.0360
54 F :fzzz -0.0107 0.0000 0.0048 0.0554 0.4964 -0.0720 -0.0000
56 F :g500 -0.0061 -0.0000 -0.0079 -0.0173 0.0158 -0.0030 0.0000
57 F :g500 -0.0082 0.0001 -0.0109 -0.0096 0.0240 -0.0090 0.0019
59 F :g500 -0.0082 -0.0001 -0.0109 -0.0096 0.0240 -0.0090 -0.0019
60 F :g500 -0.0088 -0.0000 -0.0059 0.0005 0.0074 -0.0158 -0.0000
Orbital 15
10 B :dxx 0.3963
11 B :dyy -0.3963
13 B :dxx -1.1331
14 B :dyy 1.1331
16 B :dxx 0.2644
17 B :dyy -0.2644
19 B :fxxz 0.1489
20 B :fyyz -0.1489
22 B :fxxz 0.6743
23 B :fyyz -0.6743
25 B :g500 0.1186
27 B :g500 0.2301
28 B :g500 -0.1186
29 B :g500 -0.2301
46 F :dxx -0.7091
47 F :dyy 0.7091
52 F :fxxz 0.0965
53 F :fyyz -0.0965
57 F :g500 -0.0106
59 F :g500 0.0106
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 1.1819 0.0302 0.1878 -0.2654 -0.8449 -0.7657 -0.5604
2 B :px -0.2918 -0.5242 -2.3094 -0.0173 -4.8021 0.3192 -4.4605
3 B :px -0.6399 2.4831 -0.4501 9.7202 -2.4592 12.1424 -9.1113
4 B :px -0.2959 -1.5642 -0.3707 -1.5744 -0.2059 -0.7035 0.8900
5 B :dxz 0.0681 0.0285 -0.4570 0.2550 -0.0687 -0.3711 -1.7737
6 B :dxz 0.0293 -0.0114 0.3106 0.0719 -3.2364 4.3152 2.9668
7 B :dxz 0.0032 -0.1163 -1.8804 1.0263 -2.7583 0.9979 -1.3918
8 B :fxxx 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512
9 B :fxyy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512
10 B :fxzz 0.0383 -0.0160 -0.0680 -0.0371 -0.0570 -0.0935 -0.1198
11 B :fxxx 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845
12 B :fxyy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845
13 B :fxzz 0.0263 -0.2942 -0.4514 -0.6524 -1.1565 -0.6235 0.2601
14 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588
15 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588
16 B :g500 0.0068 0.0000 -0.1428 0.0600 0.0828 -0.2824 -0.5600
17 F :px 1.0038 0.1513 -0.0669 -0.3471 0.0811 0.4401 -0.2586
18 F :px 0.0093 -0.0074 -0.2585 0.1261 -0.3708 0.0698 -0.7251
19 F :px -0.3357 -0.0274 2.5247 -1.5617 3.7017 -1.0385 7.9774
20 F :px -0.1930 0.1856 2.6887 -2.0842 10.1240 -6.6249 2.9356
21 F :dxz -0.0098 0.0003 -0.0078 0.0091 -0.0068 0.0245 -0.0140
22 F :dxz -0.0808 -0.0130 -0.0317 0.0347 0.0468 -0.0796 -0.0637
23 F :dxz 0.0092 0.0354 -0.4387 0.3792 -0.7568 0.6521 -1.3562
26 F :fxzz 0.0113 0.0011 0.0020 -0.0055 -0.0050 0.0071 0.0052
27 F :fxxx 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422
28 F :fxyy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422
29 F :fxzz 0.0203 -0.0084 -0.0938 0.0205 -0.1064 -0.0465 -0.2455
30 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151
31 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151
32 F :g500 0.0011 0.0017 -0.0054 0.0080 -0.0139 0.0183 -0.0255
Orbital 8 9 10 11
1 B :px 0.0000 -0.9874 0.6579 -0.1318
2 B :px 0.0000 7.2911 8.1732 4.9619
3 B :px -0.0000 -0.6266 7.6866 9.4730
4 B :px -0.0000 0.8614 -0.4508 -0.4810
5 B :dxz 0.0000 0.2055 0.0664 0.1599
6 B :dxz -0.0000 5.2320 9.9703 1.2899
7 B :dxz -0.0000 2.2357 1.3578 0.6151
8 B :fxxx -0.0281 -0.0305 -0.2517 -0.2913
9 B :fxyy 0.0843 -0.0305 -0.2517 -0.2913
10 B :fxzz -0.0000 0.2822 0.2870 -0.5004
11 B :fxxx 0.2181 1.0112 -0.4444 -1.0327
12 B :fxyy -0.6543 1.0112 -0.4444 -1.0327
13 B :fxzz -0.0000 2.7407 1.5738 -1.4046
14 B :g500 0.0043 -0.1565 -0.4561 -0.0678
15 B :g500 -0.0130 -0.1565 -0.4561 -0.0678
16 B :g500 0.0000 -0.0121 -0.2807 -0.2180
17 F :px -0.0000 0.0029 -0.5022 -0.4868
18 F :px 0.0000 1.1514 1.4018 -0.4977
19 F :px 0.0000 -8.7993 -13.3559 0.9030
20 F :px 0.0000 -10.1549 -9.0420 -3.8286
21 F :dxz -0.0000 0.0337 0.0446 0.0509
22 F :dxz 0.0000 0.0530 -0.0881 0.0378
23 F :dxz 0.0000 0.7909 0.5270 3.2553
24 F :fxxx 0.0012 0.0138 0.0249 -0.0144
25 F :fxyy -0.0037 0.0138 0.0249 -0.0144
26 F :fxzz -0.0000 0.0033 0.0196 -0.0091
27 F :fxxx 0.0009 0.5025 0.7314 -0.2012
28 F :fxyy -0.0026 0.5025 0.7314 -0.2012
29 F :fxzz -0.0000 0.5011 0.6761 -0.5743
30 F :g500 -0.0024 0.0144 0.0535 0.0084
31 F :g500 0.0073 0.0144 0.0535 0.0084
32 F :g500 -0.0000 0.0147 0.0496 0.0383
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 1.1819 0.0302 0.1878 -0.2654 -0.8449 -0.7657 -0.5604
2 B :py -0.2918 -0.5242 -2.3094 -0.0173 -4.8021 0.3192 -4.4605
3 B :py -0.6399 2.4831 -0.4501 9.7202 -2.4592 12.1424 -9.1113
4 B :py -0.2959 -1.5642 -0.3707 -1.5744 -0.2059 -0.7035 0.8900
5 B :dyz 0.0681 0.0285 -0.4570 0.2550 -0.0687 -0.3711 -1.7737
6 B :dyz 0.0293 -0.0114 0.3106 0.0719 -3.2364 4.3152 2.9668
7 B :dyz 0.0032 -0.1163 -1.8804 1.0263 -2.7583 0.9979 -1.3918
8 B :fxxy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512
9 B :fyyy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512
10 B :fyzz 0.0383 -0.0160 -0.0680 -0.0371 -0.0570 -0.0935 -0.1198
11 B :fxxy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845
12 B :fyyy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845
13 B :fyzz 0.0263 -0.2942 -0.4514 -0.6524 -1.1565 -0.6235 0.2601
14 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588
15 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588
16 B :g500 0.0068 0.0000 -0.1428 0.0600 0.0828 -0.2824 -0.5600
17 F :py 1.0038 0.1513 -0.0669 -0.3471 0.0811 0.4401 -0.2586
18 F :py 0.0093 -0.0074 -0.2585 0.1261 -0.3708 0.0698 -0.7251
19 F :py -0.3357 -0.0274 2.5247 -1.5617 3.7017 -1.0385 7.9774
20 F :py -0.1930 0.1856 2.6887 -2.0842 10.1240 -6.6249 2.9356
21 F :dyz -0.0098 0.0003 -0.0078 0.0091 -0.0068 0.0245 -0.0140
22 F :dyz -0.0808 -0.0130 -0.0317 0.0347 0.0468 -0.0796 -0.0637
23 F :dyz 0.0092 0.0354 -0.4387 0.3792 -0.7568 0.6521 -1.3562
26 F :fyzz 0.0113 0.0011 0.0020 -0.0055 -0.0050 0.0071 0.0052
27 F :fxxy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422
28 F :fyyy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422
29 F :fyzz 0.0203 -0.0084 -0.0938 0.0205 -0.1064 -0.0465 -0.2455
30 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151
31 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151
32 F :g500 0.0011 0.0017 -0.0054 0.0080 -0.0139 0.0183 -0.0255
Orbital 8 9 10 11
1 B :py -0.0000 -0.9874 0.6579 -0.1318
2 B :py -0.0000 7.2911 8.1732 4.9619
3 B :py -0.0000 -0.6266 7.6866 9.4730
4 B :py 0.0000 0.8614 -0.4508 -0.4810
5 B :dyz 0.0000 0.2055 0.0664 0.1599
6 B :dyz -0.0000 5.2320 9.9703 1.2899
7 B :dyz -0.0000 2.2357 1.3578 0.6151
8 B :fxxy 0.0843 -0.0305 -0.2517 -0.2913
9 B :fyyy -0.0281 -0.0305 -0.2517 -0.2913
10 B :fyzz -0.0000 0.2822 0.2870 -0.5004
11 B :fxxy -0.6543 1.0112 -0.4444 -1.0327
12 B :fyyy 0.2181 1.0112 -0.4444 -1.0327
13 B :fyzz -0.0000 2.7407 1.5738 -1.4046
14 B :g500 -0.0130 -0.1565 -0.4561 -0.0678
15 B :g500 0.0043 -0.1565 -0.4561 -0.0678
16 B :g500 0.0000 -0.0121 -0.2807 -0.2180
17 F :py 0.0000 0.0029 -0.5022 -0.4868
18 F :py -0.0000 1.1514 1.4018 -0.4977
19 F :py 0.0000 -8.7993 -13.3559 0.9030
20 F :py 0.0000 -10.1549 -9.0420 -3.8286
21 F :dyz 0.0000 0.0337 0.0446 0.0509
22 F :dyz 0.0000 0.0530 -0.0881 0.0378
23 F :dyz -0.0000 0.7909 0.5270 3.2553
24 F :fxxy -0.0037 0.0138 0.0249 -0.0144
25 F :fyyy 0.0012 0.0138 0.0249 -0.0144
26 F :fyzz -0.0000 0.0033 0.0196 -0.0091
27 F :fxxy -0.0026 0.5025 0.7314 -0.2012
28 F :fyyy 0.0009 0.5025 0.7314 -0.2012
29 F :fyzz -0.0000 0.5011 0.6761 -0.5743
30 F :g500 0.0073 0.0144 0.0535 0.0084
31 F :g500 -0.0024 0.0144 0.0535 0.0084
32 F :g500 -0.0000 0.0147 0.0496 0.0383
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :dxy 0.2913 -0.4105 0.7927 0.2240 -2.2306 -0.0000 -0.5482
2 B :dxy -1.5227 4.1581 -2.2663 4.6176 5.2093 0.0000 0.3948
3 B :dxy 1.3279 -1.0150 0.5288 -0.5368 -0.6856 -0.0000 -0.0605
4 B :fxyz 0.0193 0.1260 0.2978 0.8282 -0.8084 -0.0000 -0.0268
5 B :fxyz 0.0743 0.6631 1.3487 1.1446 -0.8114 -0.0000 -0.7135
6 B :g500 0.1303 -0.2913 0.2373 -0.2513 -0.7103 -0.2900 -0.0278
7 B :g500 0.1303 -0.2913 0.2373 -0.2513 -0.7103 0.2900 -0.0278
8 B :g500 0.1437 -0.1938 0.4602 0.0753 -0.9808 -0.0000 -1.0151
9 F :dxy 0.0031 0.0050 -0.0130 -0.0635 0.0215 0.0000 0.0454
10 F :dxy 0.0062 0.0486 0.0166 -0.0182 -0.0601 -0.0000 -0.0739
11 F :dxy -0.0593 -0.4940 -1.4181 -3.6151 2.8953 0.0000 1.6042
12 F :fxyz -0.0013 -0.0078 -0.0077 -0.0152 0.0244 -0.0000 -0.0074
13 F :fxyz 0.0095 0.0719 0.1929 0.4968 -0.4064 -0.0000 -0.0801
14 F :g500 -0.0000 -0.0039 -0.0083 -0.0213 0.0165 0.0063 0.0414
15 F :g500 -0.0000 -0.0039 -0.0083 -0.0213 0.0165 -0.0063 0.0414
16 F :g500 -0.0003 -0.0037 -0.0212 -0.0619 0.0472 0.0000 0.0297
Orbital 8 9 10
1 B :dxy 1.8004 -0.4679 1.3215
2 B :dxy 2.7178 5.0946 0.6516
3 B :dxy -0.1823 -0.4960 -0.0208
4 B :fxyz 2.6645 -0.9662 0.2239
5 B :fxyz 0.9719 -0.2276 0.3702
6 B :g500 -0.1076 -0.7101 0.0595
7 B :g500 -0.1076 -0.7101 0.0595
8 B :g500 0.9530 -1.0003 -0.2283
9 F :dxy -0.0544 0.0616 0.0931
10 F :dxy 0.3946 -0.0399 0.0380
11 F :dxy -5.1694 1.5272 -1.8250
12 F :fxyz -0.0319 0.0014 -0.0973
13 F :fxyz 0.9992 -0.4667 1.7237
14 F :g500 -0.0746 0.0384 0.0573
15 F :g500 -0.0746 0.0384 0.0573
16 F :g500 -0.1464 0.0560 0.0152
Total CPU time used in SIRIUS : 2.52 seconds
Total wall time used in SIRIUS : 0.89 seconds
Date and time (Linux) : Wed Jan 22 09:39:27 2020
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -120.0735898796019256
Iter. 1: Coupled cluster CC2 energy : -120.0735796859183466
Iter. 2: Coupled cluster CC2 energy : -120.0753150894735342
Iter. 3: Coupled cluster CC2 energy : -120.0755094030598116
Iter. 4: Coupled cluster CC2 energy : -120.0754467561727239
Iter. 5: Coupled cluster CC2 energy : -120.0754369470026717
Iter. 6: Coupled cluster CC2 energy : -120.0754436598719650
Iter. 7: Coupled cluster CC2 energy : -120.0754441625872033
Iter. 8: Coupled cluster CC2 energy : -120.0754436262048017
Iter. 9: Coupled cluster CC2 energy : -120.0754436644464676
Iter. 10: Coupled cluster CC2 energy : -120.0754436540298684
Iter. 11: Coupled cluster CC2 energy : -120.0754436540199208
CC2 energy converged to within 0.10D-07 is -120.075443654020
Final 2-norm of the CC vector function: 3.10225996D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.6433042915
Total MP2 energy: -120.0735898796
Total CC2 energy: -120.0754436540
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2464775864 6.7069963022
2 0.3315025393 9.0206429630
3 0.4624260465 12.5832528198
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.828966067638888
@@ 1 2 -119.743941114738163
@@ 1 3 -119.613017607527539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5833 %
Double Excitation Contribution : 2.4167 %
||T1||/||T2|| : 6.3544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.971152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.039675 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.061760 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.057012 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.053886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197569
Printed all double excitations greater than 0.031091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7006 %
Double Excitation Contribution : 2.2994 %
||T1||/||T2|| : 6.5184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.977541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.052665 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.086202 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.033404 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.040600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6234 %
Double Excitation Contribution : 5.3766 %
||T1||/||T2|| : 4.1951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.934113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.057555 |
| 1 1 1 1 | 5 1 4 4 | 170 166 | 14531 | -0.067751 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | -0.067681 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.058832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.194549
Printed all double excitations greater than 0.046375
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2306297250 6.2757540559
2 0.2973945120 8.0925163280
3 0.4433824719 12.0650507944
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.844813929066433
@@ 1 2 -119.778049142020166
@@ 1 3 -119.632061182135743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4752 %
Double Excitation Contribution (+/-): 0.0975 % / 0.4273 %
||T1||/||T2|| : 13.7682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.961376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028963 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024127 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.015703 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.017754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5671 %
Double Excitation Contribution (+/-): 0.0706 % / 0.3622 %
||T1||/||T2|| : 15.1658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.965675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027808 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.017363 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199567
Printed all double excitations greater than 0.013159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7742 %
Double Excitation Contribution (+/-): 0.3983 % / 0.8274 %
||T1||/||T2|| : 8.9767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.772731 |
| 1 1 | 5 4 | 170 | | 0.202591 |
| 1 1 | 3 5 | 223 | | 0.569944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.025112 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.025680 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | 0.023523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022143
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2604264709 7.0865647569
2 0.4577228659 12.4552727657
3 0.4887491146 13.2995399398
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.815017183163661
@@ 2 2 -119.617720788118305
@@ 2 3 -119.586694539413770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8116 %
Double Excitation Contribution : 3.1884 %
||T1||/||T2|| : 5.5103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.974107 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079709 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.080740 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.062696 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.044122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.035712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5337 %
Double Excitation Contribution : 2.4663 %
||T1||/||T2|| : 6.2886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.971563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062980 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6069 %
Double Excitation Contribution : 5.3931 %
||T1||/||T2|| : 4.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.921209 |
| 2 1 | 3 4 | 96 | | 0.250570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.052941 |
| 2 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.055479 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.070010 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064453 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.046646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.046446
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2300837525 6.2608973893
2 0.3967076921 10.7949654288
3 0.4860463274 13.2259933594
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.845359901535829
@@ 2 2 -119.678735961919344
@@ 2 3 -119.589397326593229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5685 %
Double Excitation Contribution (+/-): 0.0720 % / 0.3595 %
||T1||/||T2|| : 15.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.938695 |
| 2 1 | 2 5 | 126 | | -0.235104 |
| 2 1 | 3 5 | 127 | | -0.233125 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018468 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026531 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.016018 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.015031 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.013926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.013138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5257 %
Double Excitation Contribution (+/-): 0.0810 % / 0.3933 %
||T1||/||T2|| : 14.4864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.281979 |
| 2 1 | 2 5 | 126 | | 0.901274 |
| 2 1 | 3 5 | 127 | | 0.217089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.021775 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.021178 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016606 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.014482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1480 %
Double Excitation Contribution (+/-): 0.5413 % / 1.3107 %
||T1||/||T2|| : 7.2797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.925483 |
| 2 1 | 3 4 | 96 | | 0.269084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.034824 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027218
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2604264709 7.0865647569
2 0.4577228659 12.4552727657
3 0.4887491146 13.2995399398
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.815017183163633
@@ 3 2 -119.617720788118447
@@ 3 3 -119.586694539413756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8116 %
Double Excitation Contribution : 3.1884 %
||T1||/||T2|| : 5.5103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.974107 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079709 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.080740 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.062696 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.044122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.035712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5337 %
Double Excitation Contribution : 2.4663 %
||T1||/||T2|| : 6.2886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.971563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062980 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.048654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6069 %
Double Excitation Contribution : 5.3931 %
||T1||/||T2|| : 4.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.921209 |
| 3 1 | 3 4 | 96 | | 0.250570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.052941 |
| 3 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.055479 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.070010 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.064453 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.046646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.046446
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.127
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2300837525 6.2608973893
2 0.3967076921 10.7949654288
3 0.4860463274 13.2259933595
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.845359901535815
@@ 3 2 -119.678735961919585
@@ 3 3 -119.589397326593172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5685 %
Double Excitation Contribution (+/-): 0.0720 % / 0.3595 %
||T1||/||T2|| : 15.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.938695 |
| 3 1 | 2 5 | 126 | | -0.235104 |
| 3 1 | 3 5 | 127 | | -0.233125 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018468 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026531 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.016018 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.015031 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.013926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.013138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5257 %
Double Excitation Contribution (+/-): 0.0810 % / 0.3933 %
||T1||/||T2|| : 14.4864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.281979 |
| 3 1 | 2 5 | 126 | | 0.901274 |
| 3 1 | 3 5 | 127 | | 0.217089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.021775 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.021178 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.016606 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.014482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199525
Printed all double excitations greater than 0.013773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1480 %
Double Excitation Contribution (+/-): 0.5413 % / 1.3107 %
||T1||/||T2|| : 7.2797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.925483 |
| 3 1 | 3 4 | 96 | | 0.269084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.034824 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.032162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027218
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4662554578 12.6874564020
2 0.7074454805 19.2505707768
3 0.9141456667 24.8751689600
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.609188196226299
@@ 4 2 -119.367998173544180
@@ 4 3 -119.161297987335530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5474 %
Double Excitation Contribution : 3.4526 %
||T1||/||T2|| : 5.2881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.067882 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.061626 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.055492 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.062188 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.038706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6058 %
Double Excitation Contribution : 5.3942 %
||T1||/||T2|| : 4.1879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.962693 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 6 1 3 | 12 116 | 67418 | 0.050287 |
| 4 1 1 1 | 16 6 1 3 | 16 116 | 67422 | 0.055009 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.060814 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.060699 |
| 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | -0.047253 |
| 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | -0.047253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194531
Printed all double excitations greater than 0.046451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0494 %
Double Excitation Contribution : 98.9506 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.037118 |
| 3 2 | 1 1 | 81 | | -0.037118 |
| 4 1 | 1 5 | 65 | | -0.061926 |
| 4 1 | 2 5 | 66 | | -0.061490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.994434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.020488
Printed all double excitations greater than 0.198948
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4534640610 12.3393847885
2 0.7082195265 19.2716336399
3 0.9125801990 24.8325704185
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.621979593048025
@@ 4 2 -119.367224127544318
@@ 4 3 -119.162863454979032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5383 %
Double Excitation Contribution (+/-): 0.0759 % / 0.3858 %
||T1||/||T2|| : 14.6831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.991029 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.020959 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.025005 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.018300 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.013873 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0730 %
Double Excitation Contribution (+/-): 0.5618 % / 1.3652 %
||T1||/||T2|| : 7.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.979644 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.030980 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.030885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198064
Printed all double excitations greater than 0.027763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0687 %
Double Excitation Contribution (+/-): 0.0064 % / 98.9249 %
||T1||/||T2|| : 0.1039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.072136 |
| 3 2 | 1 1 | 81 | | 0.072136 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.994545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.020675
Printed all double excitations greater than 0.198928
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -120.0754436540199208
Iter. 1: Coupled cluster CCSD energy : -120.0795539131743084
Iter. 2: Coupled cluster CCSD energy : -120.0837664959624220
Iter. 3: Coupled cluster CCSD energy : -120.0837469702014459
Iter. 4: Coupled cluster CCSD energy : -120.0835969963763290
Iter. 5: Coupled cluster CCSD energy : -120.0835949893977244
Iter. 6: Coupled cluster CCSD energy : -120.0835966956192067
Iter. 7: Coupled cluster CCSD energy : -120.0835959459734994
Iter. 8: Coupled cluster CCSD energy : -120.0835956572926477
Iter. 9: Coupled cluster CCSD energy : -120.0835957084086374
Iter. 10: Coupled cluster CCSD energy : -120.0835956954263253
Iter. 11: Coupled cluster CCSD energy : -120.0835956953412591
CCSD energy converged to within 0.10D-07 is -120.083595695341
Final 2-norm of the CC vector function: 4.77106179D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.6433042915
Total RSTAR energy: -120.0754436540
Total CCSD energy: -120.0835956953
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466425875 6.7114862104
2 0.3292056349 8.9581410144
3 0.4758822406 12.9494144867
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.836953107861916
@@ 1 2 -119.754390060476013
@@ 1 3 -119.607713454778519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5477 %
Double Excitation Contribution : 3.4523 %
||T1||/||T2|| : 5.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.966627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.069584 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.075308 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.071016 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.044007 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043230 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.046919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1699 %
Double Excitation Contribution : 3.8301 %
||T1||/||T2|| : 5.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.970133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.073469 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.106661 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.052765 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.072913 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.039985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.039141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9171 %
Double Excitation Contribution : 5.0829 %
||T1||/||T2|| : 4.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.883890 |
| 1 1 | 5 4 | 170 | | -0.198116 |
| 1 1 | 3 5 | 223 | | 0.318297 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 4 4 | 170 166 | 14531 | -0.058163 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | -0.065105 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.062751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045091
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2314492491 6.2980544431
2 0.2976046289 8.0982338994
3 0.4481017875 12.1934699060
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.852146446213226
@@ 1 2 -119.785991066451629
@@ 1 3 -119.635493907798448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2991 %
Double Excitation Contribution (+/-): 0.0882 % / 0.6126 %
||T1||/||T2|| : 11.9028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.961580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035866 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.027510 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021840 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.024359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3513 %
Double Excitation Contribution (+/-): 0.0635 % / 0.5852 %
||T1||/||T2|| : 12.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.965936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036729 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.024747 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.018257 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029990 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.018540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0501 %
Double Excitation Contribution (+/-): 0.2225 % / 0.7274 %
||T1||/||T2|| : 10.2115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.532078 |
| 1 1 | 3 5 | 223 | | 0.804324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.019769 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.025631 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.029543 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.019698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019492
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588551037 7.0438056805
2 0.4558290569 12.4037396007
3 0.5006037430 13.6221207882
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.824740591678506
@@ 2 2 -119.627766638467335
@@ 2 3 -119.582991952325088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2618 %
Double Excitation Contribution : 4.7382 %
||T1||/||T2|| : 4.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.965774 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.092688 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.101541 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.074218 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.048964 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.062648 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.053097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0491 %
Double Excitation Contribution : 3.9509 %
||T1||/||T2|| : 4.9306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.967532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.093699 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.070102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6744 %
Double Excitation Contribution : 5.3256 %
||T1||/||T2|| : 4.2163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.908547 |
| 2 1 | 3 4 | 96 | | 0.273303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.046885 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.072108 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.072803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046155
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2299550835 6.2573961278
2 0.3963451488 10.7851001243
3 0.4956166771 13.4864158207
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.853640611854743
@@ 2 2 -119.687250546519977
@@ 2 3 -119.587979018267475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3321 %
Double Excitation Contribution (+/-): 0.0655 % / 0.6024 %
||T1||/||T2|| : 12.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.938170 |
| 2 1 | 2 5 | 126 | | -0.232662 |
| 2 1 | 3 5 | 127 | | -0.233414 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025903 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.036102 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021858 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.018487 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.022638 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2480 %
Double Excitation Contribution (+/-): 0.0735 % / 0.6785 %
||T1||/||T2|| : 11.4884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.278178 |
| 2 1 | 2 5 | 126 | | 0.902695 |
| 2 1 | 3 5 | 127 | | 0.213538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.034738 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030852 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.023637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4247 % / 1.3884 %
||T1||/||T2|| : 7.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.867834 |
| 2 1 | 3 4 | 96 | | 0.280334 |
| 2 1 | 3 5 | 127 | | 0.355737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.034746 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.034889 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.027017 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.032135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588551037 7.0438056805
2 0.4558290569 12.4037396007
3 0.5006037430 13.6221207882
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.824740591678591
@@ 3 2 -119.627766638466980
@@ 3 3 -119.582991952325045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2618 %
Double Excitation Contribution : 4.7382 %
||T1||/||T2|| : 4.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.965774 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.092688 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.101541 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.074218 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.048964 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.062648 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.053097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0491 %
Double Excitation Contribution : 3.9509 %
||T1||/||T2|| : 4.9306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.967532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.093699 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.070102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6744 %
Double Excitation Contribution : 5.3256 %
||T1||/||T2|| : 4.2163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.908547 |
| 3 1 | 3 4 | 96 | | 0.273303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.046885 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.072108 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.072803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.194602
Printed all double excitations greater than 0.046155
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2299550835 6.2573961278
2 0.3963451488 10.7851001243
3 0.4956166771 13.4864158207
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.853640611854743
@@ 3 2 -119.687250546520104
@@ 3 3 -119.587979018267475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3321 %
Double Excitation Contribution (+/-): 0.0655 % / 0.6024 %
||T1||/||T2|| : 12.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.938170 |
| 3 1 | 2 5 | 126 | | -0.232662 |
| 3 1 | 3 5 | 127 | | -0.233414 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025903 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.036102 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021858 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.018487 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.022638 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2480 %
Double Excitation Contribution (+/-): 0.0735 % / 0.6785 %
||T1||/||T2|| : 11.4884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.278178 |
| 3 1 | 2 5 | 126 | | 0.902695 |
| 3 1 | 3 5 | 127 | | 0.213538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.034738 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030852 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.023637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1869 %
Double Excitation Contribution (+/-): 0.4247 % / 1.3884 %
||T1||/||T2|| : 7.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.867834 |
| 3 1 | 3 4 | 96 | | 0.280334 |
| 3 1 | 3 5 | 127 | | 0.355737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.034746 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.034889 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.027017 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.032135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026930
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4604713852 12.5300637794
2 0.6939005719 18.8819950661
3 0.7174328348 19.5223405117
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.623124310176053
@@ 4 2 -119.389695123417454
@@ 4 3 -119.366162860573382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0409 %
Double Excitation Contribution : 6.9591 %
||T1||/||T2|| : 3.6565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.960998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.102303 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.068827 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.063411 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.068827 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.063411 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.075225 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.076203 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.069851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9861 %
Double Excitation Contribution : 93.0139 %
||T1||/||T2|| : 0.2741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.212183 |
| 4 1 | 1 5 | 65 | | -0.137105 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.732734 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.285535 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.253471 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.285535 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.253471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.052862
Printed all double excitations greater than 0.192887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4341 %
Double Excitation Contribution : 9.5659 %
||T1||/||T2|| : 3.0747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.938984 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.155947 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.077105 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.077105 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.066942 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.068469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.190194
Printed all double excitations greater than 0.061857
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4515836460 12.2882160936
2 0.6741757041 18.3452541093
3 0.7159212499 19.4812081950
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.632012049365485
@@ 4 2 -119.409419991241677
@@ 4 3 -119.367674445444422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1724 %
Double Excitation Contribution (+/-): 0.0718 % / 0.7558 %
||T1||/||T2|| : 10.9469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.989458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032549 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038075 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.027203 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.019375 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.022257 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.023327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2522 %
Double Excitation Contribution (+/-): 0.1742 % / 98.5736 %
||T1||/||T2|| : 0.1126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.073775 |
| 3 2 | 1 1 | 81 | | 0.073775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.750337 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.321165 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.272069 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.321165 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.272069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.022380
Printed all double excitations greater than 0.198744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8251 %
Double Excitation Contribution (+/-): 0.5019 % / 1.6730 %
||T1||/||T2|| : 6.7066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.977067 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.034827 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.035811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197813
Printed all double excitations greater than 0.029495
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -120.0835956953412591
Iter. 1: Coupled cluster CC3 energy : -120.0922344348756639
Iter. 2: Coupled cluster CC3 energy : -120.0922638201206070
Iter. 3: Coupled cluster CC3 energy : -120.0924406871752410
Iter. 4: Coupled cluster CC3 energy : -120.0924725171369118
Iter. 5: Coupled cluster CC3 energy : -120.0924649937551436
Iter. 6: Coupled cluster CC3 energy : -120.0924640491420234
Iter. 7: Coupled cluster CC3 energy : -120.0924649307116852
Iter. 8: Coupled cluster CC3 energy : -120.0924648776639145
Iter. 9: Coupled cluster CC3 energy : -120.0924648668404160
Iter. 10: Coupled cluster CC3 energy : -120.0924648672358188
CC3 energy converged to within 0.10D-07 is -120.092464867236
Final 2-norm of the CC vector function: 3.50290176D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -119.6433042915
Total RSTAR energy: -120.0835956953
Total CC3 energy: -120.0924648672
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.475882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2458793643 6.6907178513
2 0.3280797764 8.9275048483
3 0.4686713899 12.7531972593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.846585502933522
@@ 1 2 -119.764385090791478
@@ 1 3 -119.623793477316411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7911 %
Double Excitation Contribution : 4.2089 %
||T1||/||T2|| : 4.7706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.962727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.047129 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.078184 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.082476 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077115 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048976 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.044762 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6375 %
Double Excitation Contribution : 4.3625 %
||T1||/||T2|| : 4.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967781 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.079051 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114230 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.055054 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.076906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3605 %
Double Excitation Contribution : 7.6395 %
||T1||/||T2|| : 3.4770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.905888 |
| 1 1 | 5 4 | 170 | | -0.197272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.057471 |
| 1 1 1 1 | 5 1 4 4 | 170 166 | 14531 | -0.076233 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | -0.101986 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.083902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.192209
Printed all double excitations greater than 0.055279
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= 0.468671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245877 6.690659
2 0.328077 8.927441
3 0.468686 12.753588
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.623779099554483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7911 %
Double Excitation Contribution : 4.2089 %
||T1||/||T2|| : 4.7707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.962726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.047128 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.078184 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.082475 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077115 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048976 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.044762 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6375 %
Double Excitation Contribution : 4.3625 %
||T1||/||T2|| : 4.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.079051 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114230 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.055054 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.076906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3672 %
Double Excitation Contribution : 7.6328 %
||T1||/||T2|| : 3.4787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | -0.905930 |
| 1 1 | 5 4 | 170 | | -0.197272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | -0.057417 |
| 1 1 1 1 | 5 1 4 4 | 170 166 | 14531 | -0.076192 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | 24697 | -0.101904 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | 25591 | -0.083864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.192216
Printed all double excitations greater than 0.055255
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= 0.328077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245890 6.691001
2 0.328080 8.927524
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.764384385817593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8323 %
Double Excitation Contribution : 4.1677 %
||T1||/||T2|| : 4.7952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.962939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046431 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077695 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.082046 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076780 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048754 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.044704 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6619 %
Double Excitation Contribution : 4.3381 %
||T1||/||T2|| : 4.6959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.078790 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.113847 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.054987 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.076800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041656
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245897 6.691189
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.846568177991159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8526 %
Double Excitation Contribution : 4.1474 %
||T1||/||T2|| : 4.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.963047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.046083 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077450 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081844 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.076618 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.048645 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.044677 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.048771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195809
Printed all double excitations greater than 0.040730
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.448102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2316518749 6.3035681698
2 0.2983063895 8.1173297765
3 0.4461699899 12.1409030190
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -119.860812992374491
@@ 1 2 -119.794158477751751
@@ 1 3 -119.646294877302367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1471 %
Double Excitation Contribution (+/-): 0.1126 % / 0.7403 %
||T1||/||T2|| : 10.7819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.961330 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040161 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030162 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.023191 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2347 %
Double Excitation Contribution (+/-): 0.0846 % / 0.6807 %
||T1||/||T2|| : 11.3872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040417 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026402 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.019807 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.031130 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4654 %
Double Excitation Contribution (+/-): 0.4616 % / 1.0730 %
||T1||/||T2|| : 8.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.653042 |
| 1 1 | 3 5 | 223 | | 0.701259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035134 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.033859 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (+) 25591 | 0.026588 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | 0.029305 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.028078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
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= 0.446170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231650 6.303522
2 0.298305 8.117287
3 0.446166 12.140789
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -119.646299051702755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1471 %
Double Excitation Contribution (+/-): 0.1126 % / 0.7403 %
||T1||/||T2|| : 10.7819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.961331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040162 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030162 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.023191 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2347 %
Double Excitation Contribution (+/-): 0.0846 % / 0.6807 %
||T1||/||T2|| : 11.3872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040417 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026402 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.019807 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.031130 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4654 %
Double Excitation Contribution (+/-): 0.4616 % / 1.0730 %
||T1||/||T2|| : 8.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.653041 |
| 1 1 | 3 5 | 223 | | 0.701260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 222 166 | (+) 24697 | 0.035134 |
| 1 1 1 1 | 2 1 5 4 | 222 166 | (-) 24697 | 0.033859 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (+) 25591 | 0.026588 |
| 1 1 1 1 | 6 1 5 4 | 226 166 | (-) 25591 | 0.029305 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.028078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
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= 0.298305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231625 6.302829
2 0.298256 8.115949
Converged root to diff. 0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -119.794209224168810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1549 %
Double Excitation Contribution (+/-): 0.1114 % / 0.7337 %
||T1||/||T2|| : 10.8319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.961390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039917 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030015 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.023135 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2406 %
Double Excitation Contribution (+/-): 0.0833 % / 0.6761 %
||T1||/||T2|| : 11.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.966885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040205 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026322 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.019747 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.031090 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017429
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231614 6.302550
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -119.860850417568955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1577 %
Double Excitation Contribution (+/-): 0.1109 % / 0.7314 %
||T1||/||T2|| : 10.8502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.961416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039835 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029963 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.023115 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.025353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.500604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2581777316 7.0253734494
2 0.4548534105 12.3771909130
3 0.4935407969 13.4299282487
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.834287135623015
@@ 2 2 -119.637611456710047
@@ 2 3 -119.598924070301607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4374 %
Double Excitation Contribution : 5.5626 %
||T1||/||T2|| : 4.1203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.961318 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103495 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109830 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079576 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052735 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.065069 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194358
Printed all double excitations greater than 0.047170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3611 %
Double Excitation Contribution : 4.6389 %
||T1||/||T2|| : 4.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.963676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101830 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2375 %
Double Excitation Contribution : 7.7625 %
||T1||/||T2|| : 3.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.902995 |
| 2 1 | 3 4 | 96 | | 0.266595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.060139 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.105993 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.093169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192081
Printed all double excitations greater than 0.055722
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= 0.493541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258176 7.025331
2 0.454853 12.377187
3 0.493555 13.430304
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.598910274782739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4374 %
Double Excitation Contribution : 5.5626 %
||T1||/||T2|| : 4.1203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.961317 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103495 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109830 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079575 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052735 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.065069 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194358
Printed all double excitations greater than 0.047170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3611 %
Double Excitation Contribution : 4.6389 %
||T1||/||T2|| : 4.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.963675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101830 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2438 %
Double Excitation Contribution : 7.7562 %
||T1||/||T2|| : 3.4486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.903031 |
| 2 1 | 3 4 | 96 | | 0.266590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.060104 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.105916 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.093131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055700
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= 0.454853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258174 7.025272
2 0.454858 12.377310
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.637607095021110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4509 %
Double Excitation Contribution : 5.5491 %
||T1||/||T2|| : 4.1256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.961391 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.103308 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109688 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079483 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052692 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.065047 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194372
Printed all double excitations greater than 0.047113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3716 %
Double Excitation Contribution : 4.6284 %
||T1||/||T2|| : 4.5393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.963726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101712 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043028
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258166 7.025045
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.834299202065594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5040 %
Double Excitation Contribution : 5.4960 %
||T1||/||T2|| : 4.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.961683 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.102583 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.109128 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.079126 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052505 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.064958 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.054698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194426
Printed all double excitations greater than 0.046887
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.495617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2304868614 6.2718665415
2 0.3965018585 10.7893644112
3 0.4893235704 13.3151716776
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -119.861978005813143
@@ 2 2 -119.695963008752372
@@ 2 3 -119.603141296818308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2052 %
Double Excitation Contribution (+/-): 0.0854 % / 0.7094 %
||T1||/||T2|| : 11.1722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.937804 |
| 2 1 | 2 5 | 126 | | -0.230929 |
| 2 1 | 3 5 | 127 | | -0.233951 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028588 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.039234 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023538 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019668 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023640 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0863 %
Double Excitation Contribution (+/-): 0.0960 % / 0.8177 %
||T1||/||T2|| : 10.4137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.275784 |
| 2 1 | 2 5 | 126 | | 0.902286 |
| 2 1 | 3 5 | 127 | | 0.213210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039358 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033158 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025502 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.019507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1714 %
Double Excitation Contribution (+/-): 0.7180 % / 2.1106 %
||T1||/||T2|| : 5.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.896944 |
| 2 1 | 3 4 | 96 | | 0.283028 |
| 2 1 | 3 5 | 127 | | 0.262706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.052857 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.046306 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.042235 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.036428 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.040849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033637
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= 0.489324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230482 6.271728
2 0.396498 10.789259
3 0.489334 13.315469
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -119.603130381827128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2052 %
Double Excitation Contribution (+/-): 0.0854 % / 0.7094 %
||T1||/||T2|| : 11.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.937808 |
| 2 1 | 2 5 | 126 | | -0.230919 |
| 2 1 | 3 5 | 127 | | -0.233948 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028588 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.039234 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023539 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019668 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023640 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0863 %
Double Excitation Contribution (+/-): 0.0960 % / 0.8177 %
||T1||/||T2|| : 10.4138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.275766 |
| 2 1 | 2 5 | 126 | | 0.902290 |
| 2 1 | 3 5 | 127 | | 0.213216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039358 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033159 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025501 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.019506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1735 %
Double Excitation Contribution (+/-): 0.7173 % / 2.1091 %
||T1||/||T2|| : 5.8634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.896963 |
| 2 1 | 3 4 | 96 | | 0.283018 |
| 2 1 | 3 5 | 127 | | 0.262691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.052823 |
| 2 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.046287 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.042204 |
| 2 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.036411 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.040841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033624
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= 0.396498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230458 6.271086
2 0.396496 10.789218
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -119.695968380283219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2097 %
Double Excitation Contribution (+/-): 0.0846 % / 0.7057 %
||T1||/||T2|| : 11.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.937852 |
| 2 1 | 2 5 | 126 | | -0.230917 |
| 2 1 | 3 5 | 127 | | -0.233874 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028490 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.039122 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023475 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019637 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023620 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0918 %
Double Excitation Contribution (+/-): 0.0951 % / 0.8131 %
||T1||/||T2|| : 10.4456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.275719 |
| 2 1 | 2 5 | 126 | | 0.902350 |
| 2 1 | 3 5 | 127 | | 0.213214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039228 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033087 |
| 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025448 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.019375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019060
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230418 6.270005
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -119.862046400977519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2164 %
Double Excitation Contribution (+/-): 0.0834 % / 0.7002 %
||T1||/||T2|| : 11.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.937935 |
| 2 1 | 2 5 | 126 | | -0.230867 |
| 2 1 | 3 5 | 127 | | -0.233744 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028344 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038946 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.023383 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019591 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023585 |
| 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017704
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.500604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2581777316 7.0253734494
2 0.4548534105 12.3771909130
3 0.4935407969 13.4299282487
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.834287135623043
@@ 3 2 -119.637611456710644
@@ 3 3 -119.598924070301635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4374 %
Double Excitation Contribution : 5.5626 %
||T1||/||T2|| : 4.1203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.961318 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103495 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109830 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079576 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052735 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.065069 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194358
Printed all double excitations greater than 0.047170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3611 %
Double Excitation Contribution : 4.6389 %
||T1||/||T2|| : 4.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.963676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101830 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2375 %
Double Excitation Contribution : 7.7625 %
||T1||/||T2|| : 3.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.902995 |
| 3 1 | 3 4 | 96 | | 0.266595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.060139 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.105993 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.093169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192081
Printed all double excitations greater than 0.055722
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= 0.493541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258176 7.025331
2 0.454853 12.377187
3 0.493555 13.430304
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.598910274782810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4374 %
Double Excitation Contribution : 5.5626 %
||T1||/||T2|| : 4.1203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.961317 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103495 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109830 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079575 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052735 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.065069 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194358
Printed all double excitations greater than 0.047170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3611 %
Double Excitation Contribution : 4.6389 %
||T1||/||T2|| : 4.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.963675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101830 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2438 %
Double Excitation Contribution : 7.7562 %
||T1||/||T2|| : 3.4486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.903031 |
| 3 1 | 3 4 | 96 | | 0.266590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 30 4 3 | 97 140 | 31511 | -0.060104 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.105916 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | 31567 | -0.093131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055700
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= 0.454853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258174 7.025272
2 0.454858 12.377310
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.637607095021693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4509 %
Double Excitation Contribution : 5.5491 %
||T1||/||T2|| : 4.1256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.961391 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.103308 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109688 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079483 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052692 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.065047 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194372
Printed all double excitations greater than 0.047113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3716 %
Double Excitation Contribution : 4.6284 %
||T1||/||T2|| : 4.5393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.963726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101712 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.073128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043028
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258166 7.025045
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.834299202065637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5040 %
Double Excitation Contribution : 5.4960 %
||T1||/||T2|| : 4.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.961683 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.102583 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.109128 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.079126 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052505 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.064958 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.054698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194426
Printed all double excitations greater than 0.046887
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.495617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2304868614 6.2718665415
2 0.3965018585 10.7893644111
3 0.4893235704 13.3151716776
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -119.861978005813157
@@ 3 2 -119.695963008752642
@@ 3 3 -119.603141296818137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2052 %
Double Excitation Contribution (+/-): 0.0854 % / 0.7094 %
||T1||/||T2|| : 11.1722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.937804 |
| 3 1 | 2 5 | 126 | | -0.230929 |
| 3 1 | 3 5 | 127 | | -0.233951 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028588 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.039234 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023538 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019668 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023640 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0863 %
Double Excitation Contribution (+/-): 0.0960 % / 0.8177 %
||T1||/||T2|| : 10.4137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.275784 |
| 3 1 | 2 5 | 126 | | 0.902286 |
| 3 1 | 3 5 | 127 | | 0.213210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039358 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033158 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025502 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.019507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1714 %
Double Excitation Contribution (+/-): 0.7180 % / 2.1106 %
||T1||/||T2|| : 5.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.896944 |
| 3 1 | 3 4 | 96 | | 0.283028 |
| 3 1 | 3 5 | 127 | | 0.262706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.052857 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.046306 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.042235 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.036428 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.040849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033637
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= 0.489324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230482 6.271728
2 0.396498 10.789259
3 0.489334 13.315469
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -119.603130381827697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2052 %
Double Excitation Contribution (+/-): 0.0854 % / 0.7094 %
||T1||/||T2|| : 11.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.937808 |
| 3 1 | 2 5 | 126 | | -0.230919 |
| 3 1 | 3 5 | 127 | | -0.233948 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028588 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.039234 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023539 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019668 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023640 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0863 %
Double Excitation Contribution (+/-): 0.0960 % / 0.8177 %
||T1||/||T2|| : 10.4138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.275766 |
| 3 1 | 2 5 | 126 | | 0.902290 |
| 3 1 | 3 5 | 127 | | 0.213216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039358 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033159 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025501 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.019506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1735 %
Double Excitation Contribution (+/-): 0.7173 % / 2.1091 %
||T1||/||T2|| : 5.8634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.896963 |
| 3 1 | 3 4 | 96 | | 0.283018 |
| 3 1 | 3 5 | 127 | | 0.262691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.052823 |
| 3 1 1 1 | 29 30 5 3 | 153 140 | (-) 31567 | 0.046287 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | 0.042204 |
| 3 1 1 1 | 25 21 5 4 | 149 186 | (+) 41959 | 0.036411 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.040841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033624
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= 0.396498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230458 6.271086
2 0.396496 10.789218
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -119.695968380283489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2097 %
Double Excitation Contribution (+/-): 0.0846 % / 0.7057 %
||T1||/||T2|| : 11.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.937852 |
| 3 1 | 2 5 | 126 | | -0.230917 |
| 3 1 | 3 5 | 127 | | -0.233874 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028490 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.039122 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023475 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019637 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023620 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0918 %
Double Excitation Contribution (+/-): 0.0951 % / 0.8131 %
||T1||/||T2|| : 10.4456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.275719 |
| 3 1 | 2 5 | 126 | | 0.902350 |
| 3 1 | 3 5 | 127 | | 0.213214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039228 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033087 |
| 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025448 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.019375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019060
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230418 6.270005
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -119.862046400977533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2164 %
Double Excitation Contribution (+/-): 0.0834 % / 0.7002 %
||T1||/||T2|| : 11.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.937935 |
| 3 1 | 2 5 | 126 | | -0.230867 |
| 3 1 | 3 5 | 127 | | -0.233744 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028344 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038946 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.023383 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019591 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023585 |
| 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017704
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.717433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4582474491 12.4695474015
2 0.6378635089 17.3571490134
3 0.7082781189 19.2732280203
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.634217418107383
@@ 4 2 -119.454601358365395
@@ 4 3 -119.384186748356370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6777 %
Double Excitation Contribution : 9.3223 %
||T1||/||T2|| : 3.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.948565 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137164 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.083173 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.079291 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.083173 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.079291 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079545 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079441 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.071507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190450
Printed all double excitations greater than 0.061065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1414 %
Double Excitation Contribution : 95.8586 %
||T1||/||T2|| : 0.2079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.087579 |
| 4 1 | 1 5 | 65 | | -0.174080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.761495 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.248248 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.258408 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.248248 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.258408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.040701
Printed all double excitations greater than 0.195815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1552 %
Double Excitation Contribution : 10.8448 %
||T1||/||T2|| : 2.8672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.932962 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.094702 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.098642 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.086862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.188844
Printed all double excitations greater than 0.065863
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= 0.708278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458252 12.469666
2 0.638052 17.362287
3 0.708304 19.273925
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -119.384161123072275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6842 %
Double Excitation Contribution : 9.3158 %
||T1||/||T2|| : 3.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.948600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137013 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.083130 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.079244 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.083130 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.079244 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079574 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079457 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.071525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.190457
Printed all double excitations greater than 0.061043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1394 %
Double Excitation Contribution : 95.8606 %
||T1||/||T2|| : 0.2078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.087672 |
| 4 1 | 1 5 | 65 | | -0.173955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.761394 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.248462 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.258503 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.248462 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.258503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.040691
Printed all double excitations greater than 0.195817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1731 %
Double Excitation Contribution : 10.8269 %
||T1||/||T2|| : 2.8699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.933057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.094679 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | 0.098491 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.086803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.188863
Printed all double excitations greater than 0.065809
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= 0.638052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458293 12.470777
2 0.639443 17.400142
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= 0.639443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458292 12.470760
2 0.639417 17.399418
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -119.453048010646313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7523 %
Double Excitation Contribution : 9.2477 %
||T1||/||T2|| : 3.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.948960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.135901 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.082798 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.078854 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.082798 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.078854 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079483 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079379 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.071485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.190528
Printed all double excitations greater than 0.060820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1273 %
Double Excitation Contribution : 95.8727 %
||T1||/||T2|| : 0.2075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.088355 |
| 4 1 | 1 5 | 65 | | -0.173095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.760616 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.250208 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.259029 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.250208 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.259029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.040632
Printed all double excitations greater than 0.195829
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458388 12.473371
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -119.634076900320807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9055 %
Double Excitation Contribution : 9.0945 %
||T1||/||T2|| : 3.1616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.949768 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.133412 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081986 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.077939 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081986 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.077939 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079298 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079230 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.071438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.190689
Printed all double excitations greater than 0.060314
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.715921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4518224683 12.2947147804
2 0.6167008391 16.7812834764
3 0.7058776024 19.2079066440
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -119.640642398906536
@@ 4 2 -119.475764028099050
@@ 4 3 -119.386587264839349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9979 %
Double Excitation Contribution (+/-): 0.0936 % / 0.9085 %
||T1||/||T2|| : 9.9394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036469 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041493 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029367 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.020810 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023197 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8084 %
Double Excitation Contribution (+/-): 0.2615 % / 98.9301 %
||T1||/||T2|| : 0.0903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.059536 |
| 3 2 | 1 1 | 81 | | 0.059536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.770697 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.281973 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.276504 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.281973 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.276504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.017982
Printed all double excitations greater than 0.199190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8920 %
Double Excitation Contribution (+/-): 0.7908 % / 3.3172 %
||T1||/||T2|| : 4.8315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.967595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.052360 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.052360 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.050016 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.044625 |
| 4 1 1 1 | 9 44 1 3 | 9 154 | (+) 72811 | -0.043446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195849
Printed all double excitations greater than 0.040536
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= 0.705878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451814 12.294474
2 0.616907 16.786901
3 0.705920 19.209053
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -119.386545131753707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9979 %
Double Excitation Contribution (+/-): 0.0936 % / 0.9085 %
||T1||/||T2|| : 9.9394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036469 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041492 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029368 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.020811 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023197 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8100 %
Double Excitation Contribution (+/-): 0.2616 % / 98.9284 %
||T1||/||T2|| : 0.0904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.059592 |
| 3 2 | 1 1 | 81 | | 0.059592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.770542 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.282186 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.276577 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.282186 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.276577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.018000
Printed all double excitations greater than 0.199188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9049 %
Double Excitation Contribution (+/-): 0.7890 % / 3.3061 %
||T1||/||T2|| : 4.8393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 49 | | 0.967654 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | -0.052129 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.052129 |
| 4 1 1 1 | 4 6 5 3 | 68 116 | (-) 67474 | -0.049921 |
| 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.044590 |
| 4 1 1 1 | 9 44 1 3 | 9 154 | (+) 72811 | -0.043334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040473
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= 0.616907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451795 12.293961
2 0.618649 16.834295
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= 0.618649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451796 12.293999
2 0.618617 16.833415
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -119.473848216699494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0038 %
Double Excitation Contribution (+/-): 0.0928 % / 0.9035 %
||T1||/||T2|| : 9.9689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036333 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041367 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029294 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.020774 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023176 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8230 %
Double Excitation Contribution (+/-): 0.2599 % / 98.9172 %
||T1||/||T2|| : 0.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.060043 |
| 3 2 | 1 1 | 81 | | 0.060043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.769159 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.284147 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.277064 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.284147 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.277064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.018144
Printed all double excitations greater than 0.199175
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451759 12.292977
Converged root to diff. 0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -119.640706258049391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0127 %
Double Excitation Contribution (+/-): 0.0915 % / 0.8958 %
||T1||/||T2|| : 10.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.988652 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.036124 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041185 |
| 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.029180 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.020717 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023146 |
| 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019872
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -119.6433042915
Total MP2 energy: -120.0735898796
Total CC2 energy: -120.0754436540
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2464776 | 6.70700 | 54095.577 | 97.58 |
| ^1A1 | 2 | 0.3315025 | 9.02064 | 72756.397 | 97.70 |
| ^1A1 | 3 | 0.4624260 | 12.58325 | 101490.785 | 94.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2306297 | 6.27575 | 50617.373 | 99.48 |
| ^3A1 | 2 | 0.2973945 | 8.09252 | 65270.550 | 99.57 |
| ^3A1 | 3 | 0.4433825 | 12.06505 | 97311.204 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2604265 | 7.08656 | 57157.003 | 96.81 |
| ^1B1 | 2 | 0.4577229 | 12.45527 | 100458.556 | 97.53 |
| ^1B1 | 3 | 0.4887491 | 13.29954 | 107268.031 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2300838 | 6.26090 | 50497.546 | 99.57 |
| ^3B1 | 2 | 0.3967077 | 10.79497 | 87067.274 | 99.53 |
| ^3B1 | 3 | 0.4860463 | 13.22599 | 106674.838 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2604265 | 7.08656 | 57157.003 | 96.81 |
| ^1B2 | 2 | 0.4577229 | 12.45527 | 100458.556 | 97.53 |
| ^1B2 | 3 | 0.4887491 | 13.29954 | 107268.031 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2300838 | 6.26090 | 50497.546 | 99.57 |
| ^3B2 | 2 | 0.3967077 | 10.79497 | 87067.274 | 99.53 |
| ^3B2 | 3 | 0.4860463 | 13.22599 | 106674.838 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4662555 | 12.68746 | 102331.244 | 96.55 |
| ^1A2 | 2 | 0.7074455 | 19.25057 | 155266.335 | 94.61 |
| ^1A2 | 3 | 0.9141457 | 24.87517 | 200631.781 | 1.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4534641 | 12.33938 | 99523.857 | 99.54 |
| ^3A2 | 2 | 0.7082195 | 19.27163 | 155436.218 | 98.07 |
| ^3A2 | 3 | 0.9125802 | 24.83257 | 200288.201 | 1.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.8289660676
2 ^1A1 -119.7439411147
3 ^1A1 -119.6130176075
1 ^3A1 -119.8448139291
2 ^3A1 -119.7780491420
3 ^3A1 -119.6320611821
1 ^1B1 -119.8150171832
2 ^1B1 -119.6177207881
3 ^1B1 -119.5866945394
1 ^3B1 -119.8453599015
2 ^3B1 -119.6787359619
3 ^3B1 -119.5893973266
1 ^1B2 -119.8150171832
2 ^1B2 -119.6177207881
3 ^1B2 -119.5866945394
1 ^3B2 -119.8453599015
2 ^3B2 -119.6787359619
3 ^3B2 -119.5893973266
1 ^1A2 -119.6091881962
2 ^1A2 -119.3679981735
3 ^1A2 -119.1612979873
1 ^3A2 -119.6219795930
2 ^3A2 -119.3672241275
3 ^3A2 -119.1628634550
Total SCF energy: -119.6433042915
Total RSTAR energy: -120.0754436540
Total CCSD energy: -120.0835956953
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2466426 | 6.71149 | 54131.790 | 96.55 |
| ^1A1 | 2 | 0.3292056 | 8.95814 | 72252.285 | 96.17 |
| ^1A1 | 3 | 0.4758822 | 12.94941 | 104444.078 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2314492 | 6.29805 | 50797.238 | 99.30 |
| ^3A1 | 2 | 0.2976046 | 8.09823 | 65316.666 | 99.35 |
| ^3A1 | 3 | 0.4481018 | 12.19347 | 98346.974 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2588551 | 7.04381 | 56812.128 | 95.26 |
| ^1B1 | 2 | 0.4558291 | 12.40374 | 100042.913 | 96.05 |
| ^1B1 | 3 | 0.5006037 | 13.62212 | 109869.821 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2299551 | 6.25740 | 50469.307 | 99.33 |
| ^3B1 | 2 | 0.3963451 | 10.78510 | 86987.705 | 99.25 |
| ^3B1 | 3 | 0.4956167 | 13.48642 | 108775.286 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2588551 | 7.04381 | 56812.128 | 95.26 |
| ^1B2 | 2 | 0.4558291 | 12.40374 | 100042.913 | 96.05 |
| ^1B2 | 3 | 0.5006037 | 13.62212 | 109869.821 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2299551 | 6.25740 | 50469.307 | 99.33 |
| ^3B2 | 2 | 0.3963451 | 10.78510 | 86987.705 | 99.25 |
| ^3B2 | 3 | 0.4956167 | 13.48642 | 108775.286 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4604714 | 12.53006 | 101061.787 | 93.04 |
| ^1A2 | 2 | 0.6939006 | 18.88200 | 152293.571 | 6.99 |
| ^1A2 | 3 | 0.7174328 | 19.52234 | 157458.305 | 90.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4515836 | 12.28822 | 99111.153 | 99.17 |
| ^3A2 | 2 | 0.6741757 | 18.34525 | 147964.463 | 1.25 |
| ^3A2 | 3 | 0.7159212 | 19.48121 | 157126.551 | 97.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.8369531079
2 ^1A1 -119.7543900605
3 ^1A1 -119.6077134548
1 ^3A1 -119.8521464462
2 ^3A1 -119.7859910665
3 ^3A1 -119.6354939078
1 ^1B1 -119.8247405917
2 ^1B1 -119.6277666385
3 ^1B1 -119.5829919523
1 ^3B1 -119.8536406119
2 ^3B1 -119.6872505465
3 ^3B1 -119.5879790183
1 ^1B2 -119.8247405917
2 ^1B2 -119.6277666385
3 ^1B2 -119.5829919523
1 ^3B2 -119.8536406119
2 ^3B2 -119.6872505465
3 ^3B2 -119.5879790183
1 ^1A2 -119.6231243102
2 ^1A2 -119.3896951234
3 ^1A2 -119.3661628606
1 ^3A2 -119.6320120494
2 ^3A2 -119.4094199912
3 ^3A2 -119.3676744454
Total SCF energy: -119.6433042915
Total RSTAR energy: -120.0835956953
Total CC3 energy: -120.0924648672
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2458967 | 6.69119 | 53968.085 | 95.85 |
| ^1A1 | 2 | 0.3280805 | 8.92752 | 72005.342 | 95.66 |
| ^1A1 | 3 | 0.4686858 | 12.75359 | 102864.635 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2316144 | 6.30255 | 50833.495 | 99.16 |
| ^3A1 | 2 | 0.2982556 | 8.11595 | 65459.547 | 99.24 |
| ^3A1 | 3 | 0.4461658 | 12.14079 | 97922.077 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2581657 | 7.02505 | 56660.814 | 94.50 |
| ^1B1 | 2 | 0.4548578 | 12.37731 | 99829.741 | 95.37 |
| ^1B1 | 3 | 0.4935546 | 13.43030 | 108322.711 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2304185 | 6.27001 | 50571.007 | 99.22 |
| ^3B1 | 2 | 0.3964965 | 10.78922 | 87020.920 | 99.09 |
| ^3B1 | 3 | 0.4893345 | 13.31547 | 107396.505 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2581657 | 7.02505 | 56660.814 | 94.50 |
| ^1B2 | 2 | 0.4548578 | 12.37731 | 99829.741 | 95.37 |
| ^1B2 | 3 | 0.4935546 | 13.43030 | 108322.711 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2304185 | 6.27001 | 50571.007 | 99.22 |
| ^3B2 | 2 | 0.3964965 | 10.78922 | 87020.920 | 99.09 |
| ^3B2 | 3 | 0.4893345 | 13.31547 | 107396.505 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4583880 | 12.47337 | 100604.529 | 90.91 |
| ^1A2 | 2 | 0.6394169 | 17.39942 | 140335.778 | 4.13 |
| ^1A2 | 3 | 0.7083037 | 19.27393 | 155454.702 | 89.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4517586 | 12.29298 | 99149.553 | 99.01 |
| ^3A2 | 2 | 0.6186167 | 16.83342 | 135770.660 | 0.82 |
| ^3A2 | 3 | 0.7059197 | 19.20905 | 154931.472 | 95.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -119.8465681780
2 ^1A1 -119.7643843858
3 ^1A1 -119.6237790996
1 ^3A1 -119.8608504176
2 ^3A1 -119.7942092242
3 ^3A1 -119.6462990517
1 ^1B1 -119.8342992021
2 ^1B1 -119.6376070950
3 ^1B1 -119.5989102748
1 ^3B1 -119.8620464010
2 ^3B1 -119.6959683803
3 ^3B1 -119.6031303818
1 ^1B2 -119.8342992021
2 ^1B2 -119.6376070950
3 ^1B2 -119.5989102748
1 ^3B2 -119.8620464010
2 ^3B2 -119.6959683803
3 ^3B2 -119.6031303818
1 ^1A2 -119.6340769003
2 ^1A2 -119.4530480106
3 ^1A2 -119.3841611231
1 ^3A2 -119.6407062580
2 ^3A2 -119.4738482167
3 ^3A2 -119.3865451318
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 64002.549 16226.540
Date and time (Linux) : Wed Jan 22 14:09:54 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 46 minutes 50 seconds
Total wall time used in DALTON: 4 hours 30 minutes 29 seconds
Date and time (Linux) : Wed Jan 22 14:09:54 2020
Host name : nazare040.cluster
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