loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/CO/QZ/co_co-24.out

8604 lines
349 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 14:06:33 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 1.02875826 Isotope 1
6 : 0.00000000 0.00000000 -1.37124174 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3712417416
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.058820 0.000000 1.000000 0.000000
IC 11.058820 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 45699.18 MHz ( 1.524361 cm-1)
@ Nuclear repulsion energy : 20.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O 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 0.00261562 0.00664824 0.02217613
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 4.25 seconds
Total CPU time used in HERMIT: 4.57 seconds
Total wall time used in HERMIT: 1.16 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
-20.683928 -11.344074 -1.516637 -0.802343 -0.479996
-0.177921
Huckel EWMO eigenvalues for symmetry : 2
-0.691926 -0.331174
Huckel EWMO eigenvalues for symmetry : 3
-0.691926 -0.331174
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:06:34 2020
Host name : nazare013.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 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -112.514157419 2.21D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.005248
@ MULPOP C 0.50; O -0.50;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.717247154 6.05D-01 -2.03D-01 5 1 1 0
Virial theorem: -V/T = 2.008167
@ MULPOP C 0.23; O -0.23;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.731961336 3.24D-01 -1.47D-02 5 1 1 0
Virial theorem: -V/T = 2.003090
@ MULPOP C 0.40; O -0.40;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.736486595 6.10D-02 -4.53D-03 5 1 1 0
Virial theorem: -V/T = 2.006470
@ MULPOP C 0.32; O -0.32;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.736884653 1.62D-02 -3.98D-04 5 1 1 0
Virial theorem: -V/T = 2.006022
@ MULPOP C 0.32; O -0.32;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.736928427 7.64D-03 -4.38D-05 5 1 1 0
Virial theorem: -V/T = 2.006008
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 7 -112.736934569 1.21D-03 -6.14D-06 5 1 1 0
Virial theorem: -V/T = 2.006031
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 8 -112.736934806 2.16D-04 -2.37D-07 5 1 1 0
Virial theorem: -V/T = 2.006033
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 9 -112.736934812 1.89D-05 -6.07D-09 5 1 1 0
Virial theorem: -V/T = 2.006033
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 10 -112.736934812 2.60D-06 -5.22D-11 5 1 1 0
Virial theorem: -V/T = 2.006033
@ MULPOP C 0.32; O -0.32;
-----------------------------------------------------------------------------
@ 11 -112.736934812 5.26D-07 -7.39D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.736934811791 5.26D-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 -20.66561364 -11.42068190 -1.42948368 -0.79431653 -0.56494588
0.19442868 0.21369090 0.42871714 0.55785643 0.57180848
0.71763970 0.81595790 0.97150102 1.21631790 1.28559825
1.58521237 1.71249102 1.87536689 2.02046905 2.08963987
2.12071307 2.52332108 2.91093741 3.49977729 3.70186056
2 B1 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063
0.97885561 1.57682402 1.83836852 1.85635534 2.03545417
2.27976870 2.73054275 3.41842054 3.90018254 4.07736582
4.25143601 4.91873161 5.14433290 6.16815427 6.19983895
6.42560301
3 B2 -0.58436742 0.08170152 0.28533943 0.56903878 0.73451063
0.97885561 1.57682402 1.83836852 1.85635534 2.03545417
2.27976870 2.73054275 3.41842054 3.90018254 4.07736582
4.25143601 4.91873161 5.14433290 6.16815427 6.19983895
6.42560301
4 A2 0.55785643 1.28559825 1.71249102 2.08963987 3.70186056
3.82495931 4.19873948 5.03308703 5.79780999 6.24539938
7.38593978 9.29073619 10.01976061 11.77832542 12.11723393
21.57727921
E(LUMO) : 0.08170152 au (symmetry 3)
- E(HOMO) : -0.56494588 au (symmetry 1)
------------------------------------------
gap : 0.64664740 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.529 0.922
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.736934811791
@ Nuclear repulsion: 20.000000000000
@ Electronic energy: -132.736934811791
@ Final gradient norm: 0.000000525908
Date and time (Linux) : Wed Jan 22 14:06:35 2020
Host name : nazare013.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 C :s 0.0001 1.0024 -0.0093 -0.0050 0.0009 0.0115 -0.0032
2 C :s 0.0003 0.0090 0.3773 0.6772 0.5410 -0.1895 0.2757
3 C :s 0.0005 0.0043 0.0127 0.0218 -0.0366 -1.2541 0.6967
4 C :s -0.0034 -0.0130 -0.1009 -0.0431 0.1272 0.6533 1.0245
5 C :s -0.0001 -0.0058 -0.0823 -0.1331 0.2021 6.3991 -1.3481
6 C :pz 0.0003 0.0171 0.2713 0.1084 -0.7107 0.1769 -0.0554
7 C :pz -0.0006 -0.0089 -0.0040 -0.0015 0.0025 -0.1244 0.1755
8 C :pz -0.0008 -0.0110 -0.1066 -0.0495 0.1375 1.2162 -0.1260
9 C :pz -0.0001 -0.0042 -0.0609 -0.0510 0.1158 1.2030 2.2958
10 C :dxx -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230
11 C :dyy -0.0001 -0.0008 -0.0027 -0.0005 0.0050 0.0190 -0.0230
12 C :dzz 0.0003 -0.0015 0.0073 0.0062 -0.0030 0.0184 -0.0004
13 C :dxx 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140
14 C :dyy 0.0008 0.0025 0.0001 0.0011 -0.0096 -0.2521 0.2140
15 C :dzz -0.0016 0.0062 0.0047 -0.0033 -0.0216 -0.2347 0.1052
16 C :dxx 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744
17 C :dyy 0.0001 0.0009 -0.0027 0.0067 -0.0070 -0.8459 0.4744
18 C :dzz -0.0001 0.0009 0.0031 0.0067 -0.0050 -0.5283 0.9602
21 C :fzzz -0.0000 0.0004 0.0023 0.0014 -0.0015 -0.0015 0.0119
22 C :fxxz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734
23 C :fyyz -0.0001 0.0005 0.0024 0.0002 -0.0054 -0.0780 0.0734
24 C :fzzz -0.0002 0.0007 0.0048 0.0010 -0.0042 -0.0305 0.1338
26 C :g500 -0.0001 -0.0004 -0.0005 0.0001 0.0017 0.0083 -0.0178
31 O :s 1.0019 -0.0002 -0.0091 0.0002 0.0006 -0.0255 -0.0236
32 O :s 0.0071 0.0006 0.8282 -0.4430 0.0097 -0.2854 -0.2521
33 O :s 0.0003 -0.0006 0.0078 -0.0034 0.0002 0.3270 0.3473
34 O :s -0.0022 -0.0004 -0.0219 -0.0204 0.0073 0.2078 0.1614
35 O :s -0.0027 0.0013 -0.0612 -0.0814 -0.0243 -4.2521 -4.8514
36 O :pz -0.0096 -0.0005 -0.1746 -0.6291 0.4920 -0.0210 0.1011
37 O :pz 0.0069 -0.0002 0.0083 0.0069 -0.0034 -0.0188 -0.0832
38 O :pz -0.0016 -0.0003 -0.0256 0.0179 -0.0001 0.2381 0.5327
39 O :pz 0.0021 -0.0002 0.0280 0.0396 0.0166 0.8525 1.2031
40 O :dxx -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102
41 O :dyy -0.0007 -0.0000 0.0014 -0.0022 0.0008 0.0101 0.0102
43 O :dxx 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188
44 O :dyy 0.0013 -0.0000 -0.0035 -0.0012 0.0012 0.0215 0.0188
45 O :dzz 0.0016 -0.0002 0.0024 0.0082 -0.0034 0.0337 0.0523
46 O :dxx 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288
47 O :dyy 0.0003 -0.0003 0.0032 -0.0052 0.0054 0.3265 0.3288
48 O :dzz 0.0011 0.0001 0.0171 0.0111 -0.0116 0.1759 0.1641
52 O :fxxz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328
53 O :fyyz 0.0005 0.0002 0.0041 0.0006 -0.0011 -0.0001 -0.0328
54 O :fzzz 0.0004 -0.0001 0.0014 -0.0016 0.0018 0.0097 -0.0142
Orbital 8 9 10 11 12 13 14
1 C :s 0.0047 -0.0000 -0.0022 -0.0043 -0.0597 -0.0010 -0.0120
2 C :s 0.1148 0.0000 0.2815 -0.0601 -0.9254 0.2053 -0.1098
3 C :s -0.1209 -0.0000 0.6432 0.1800 3.6574 -0.1556 -0.0007
4 C :s 4.0844 0.0000 -0.8048 -2.3056 -2.4283 1.1655 6.9678
5 C :s -0.4525 -0.0000 -2.6784 -4.3269 -6.6643 1.3080 1.1620
6 C :pz 0.1232 0.0000 0.6036 -0.0524 0.1811 1.1328 -0.6476
7 C :pz -1.0935 0.0000 -0.6413 0.7780 -0.1937 0.6279 -5.3535
8 C :pz 7.3197 -0.0000 2.1427 -4.5484 1.2832 -1.7817 26.7473
9 C :pz -0.1997 0.0000 -1.8357 -2.1330 0.3432 1.5531 0.9858
10 C :dxx 0.0091 0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317
11 C :dyy 0.0091 -0.2026 0.0283 -0.0021 -0.0519 -0.0730 -0.0317
12 C :dzz -0.0154 0.0000 -0.0607 -0.0082 -0.0545 0.1442 0.1246
13 C :dxx -0.1009 -1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006
14 C :dyy -0.1009 1.0486 -0.0156 0.0562 0.7156 0.4033 0.2006
15 C :dzz 0.2735 -0.0000 0.3110 -0.0859 0.8197 -0.8948 -0.5285
16 C :dxx 0.2291 0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073
17 C :dyy 0.2291 -0.6490 0.6405 -0.0461 2.1508 -0.3940 0.4073
18 C :dzz 1.3264 0.0000 -0.4912 -0.4866 2.3129 1.5433 3.7792
19 C :fxxz -0.0220 -0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983
20 C :fyyz -0.0220 0.0004 -0.0173 0.0206 0.0019 0.0236 -0.0983
21 C :fzzz -0.0070 -0.0000 -0.0170 -0.0016 0.0119 0.0102 -0.0690
22 C :fxxz -0.5758 0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065
23 C :fyyz -0.5758 -0.0078 -0.2506 0.3443 -0.0613 0.2753 -2.4065
24 C :fzzz -0.4051 0.0000 -0.3743 0.2903 -0.0435 0.4390 -2.0814
25 C :g500 0.0042 0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192
26 C :g500 0.0084 0.0000 0.0263 -0.0035 -0.0226 -0.0738 -0.0384
27 C :g500 -0.0065 0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349
28 C :g500 0.0042 -0.0975 0.0131 -0.0018 -0.0113 -0.0369 -0.0192
29 C :g500 -0.0065 -0.0979 -0.0090 0.0026 -0.0263 0.0301 0.0349
30 C :g500 0.0041 0.0000 -0.0333 -0.0046 -0.0127 0.0912 0.1038
31 O :s 0.0336 0.0000 0.0051 0.1308 -0.0033 -0.0077 0.0150
32 O :s -0.0179 0.0000 -0.2499 0.1548 0.0220 -0.1818 0.1790
33 O :s -0.0444 -0.0000 -0.1972 -1.7352 0.1645 0.1872 0.5589
34 O :s -0.8447 0.0000 0.1842 -2.1913 0.1422 -0.5829 -0.6499
35 O :s -4.0120 0.0000 3.0538 16.7895 -3.0845 -4.5319 -16.3271
36 O :pz -0.1886 -0.0000 0.4711 0.0017 -0.1694 0.6439 0.4116
37 O :pz 0.0467 0.0000 0.2371 -0.0474 0.0136 -0.7821 -0.9091
38 O :pz 0.2489 -0.0000 -1.2190 -0.0841 -0.0096 3.6951 4.7184
39 O :pz 3.5967 -0.0000 -0.0594 -3.4721 1.5226 -0.2710 4.8139
40 O :dxx -0.0075 0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084
41 O :dyy -0.0075 -0.0040 -0.0068 -0.0543 0.0054 -0.0003 0.0084
42 O :dzz -0.0227 -0.0000 0.0022 -0.0478 -0.0065 0.0037 -0.0290
43 O :dxx -0.0213 -0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368
44 O :dyy -0.0213 0.0044 -0.0146 -0.1111 0.0057 0.0157 0.0368
45 O :dzz 0.0706 -0.0000 -0.0200 -0.1727 0.0460 0.0113 0.1008
46 O :dxx -0.0649 0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340
47 O :dyy -0.0649 -0.0217 -0.1724 -1.7072 0.1660 0.0478 0.4340
48 O :dzz -0.5912 -0.0000 0.0194 -1.4416 0.0002 0.1461 -0.2427
49 O :fxxz 0.0070 -0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159
50 O :fyyz 0.0070 0.0009 0.0035 -0.0001 -0.0001 -0.0166 -0.0159
52 O :fxxz 0.0466 -0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728
53 O :fyyz 0.0466 0.0002 0.0847 -0.0049 -0.0103 -0.3132 -0.3728
54 O :fzzz 0.1148 0.0000 0.0824 -0.0437 0.0307 -0.3378 -0.2489
55 O :g500 -0.0002 0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075
56 O :g500 -0.0003 -0.0000 -0.0052 -0.0392 0.0049 0.0040 0.0149
57 O :g500 -0.0080 0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079
58 O :g500 -0.0002 -0.0011 -0.0026 -0.0196 0.0025 0.0020 0.0075
59 O :g500 -0.0080 -0.0010 -0.0009 -0.0357 0.0024 -0.0031 -0.0079
60 O :g500 -0.0131 0.0000 0.0016 -0.0130 -0.0051 -0.0026 -0.0222
Orbital 15
10 C :dxx 0.0643
11 C :dyy -0.0643
13 C :dxx -0.3688
14 C :dyy 0.3688
16 C :dxx 0.2668
17 C :dyy -0.2668
22 C :fxxz -0.0803
23 C :fyyz 0.0803
25 C :g500 0.0313
27 C :g500 0.0360
28 C :g500 -0.0313
29 C :g500 -0.0360
40 O :dxx -0.0385
41 O :dyy 0.0385
43 O :dxx 0.1161
44 O :dyy -0.1161
46 O :dxx -0.5211
47 O :dyy 0.5211
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044
2 C :px 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765
3 C :px 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504
4 C :px 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524
5 C :dxz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407
6 C :dxz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646
7 C :dxz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148
8 C :fxxx -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
9 C :fxyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
10 C :fxzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006
11 C :fxxx -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
12 C :fxyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
13 C :fxzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973
14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247
17 O :px -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113
18 O :px 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090
19 O :px -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454
20 O :px -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310
21 O :dxz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581
22 O :dxz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326
23 O :dxz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602
24 O :fxxx -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
25 O :fxyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
26 O :fxzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007
27 O :fxxx 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
28 O :fxyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
29 O :fxzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852
32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157
Orbital 8 9 10 11
1 C :px -0.0959 0.0000 -0.0287 1.0194
2 C :px 0.0513 -0.0000 0.1540 -2.5336
3 C :px -0.5373 0.0000 -0.4199 11.6718
4 C :px -0.1609 -0.0000 0.5546 -1.3095
5 C :dxz 0.7487 0.0000 0.5870 0.0698
6 C :dxz -4.5548 -0.0000 -3.5965 -0.3652
7 C :dxz 0.6897 0.0000 1.0249 0.0247
8 C :fxxx 0.0080 0.0231 0.0084 -0.0943
9 C :fxyy 0.0080 -0.0694 0.0084 -0.0943
10 C :fxzz -0.0070 -0.0000 -0.0338 -0.1042
11 C :fxxx 0.0717 -0.2140 -0.0877 -1.7007
12 C :fxyy 0.0717 0.6419 -0.0877 -1.7007
13 C :fxzz 0.0598 -0.0000 0.6199 -1.6840
14 C :g500 0.3863 -0.0010 0.2943 0.0320
15 C :g500 0.3863 0.0031 0.2943 0.0320
16 C :g500 0.3800 0.0000 0.3347 0.0212
17 O :px 0.5938 0.0000 -0.3532 0.1090
18 O :px 2.9028 -0.0000 -2.2336 0.5492
19 O :px -10.6312 0.0000 7.9824 -1.9019
20 O :px 1.1203 -0.0000 -1.3515 0.2227
21 O :dxz -0.0176 0.0000 -0.0209 0.0006
22 O :dxz 0.0648 -0.0000 0.0665 0.0264
23 O :dxz -0.6031 -0.0000 -0.0265 -0.1838
24 O :fxxx 0.0476 0.0011 -0.0375 0.0084
25 O :fxyy 0.0476 -0.0032 -0.0375 0.0084
26 O :fxzz 0.0379 -0.0000 -0.0269 0.0012
27 O :fxxx 1.2264 -0.0102 -0.9281 0.2129
28 O :fxyy 1.2264 0.0306 -0.9281 0.2129
29 O :fxzz 1.2544 -0.0000 -1.1076 0.2646
32 O :g500 -0.0005 0.0000 0.0103 -0.0019
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4059 -0.6844 -0.5655 -0.2298 0.1154 -1.1911 0.2044
2 C :py 0.0014 -0.1338 1.0411 -0.0714 0.0996 -2.9421 -0.0765
3 C :py 0.0504 0.6418 -4.7798 0.4446 -0.2742 12.5267 1.1504
4 C :py 0.0344 -0.6522 1.9158 0.9908 0.7480 -1.2146 0.4524
5 C :dyz -0.0075 0.0036 0.0090 -0.0130 0.4070 0.0532 0.3407
6 C :dyz -0.0281 0.0122 -0.0653 0.1019 -2.0901 -0.3260 -2.1646
7 C :dyz -0.0293 0.0021 0.0203 0.3138 1.9872 0.2896 1.7148
8 C :fxxy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
9 C :fyyy -0.0003 -0.0048 0.0263 -0.0026 0.0045 -0.0668 -0.0010
10 C :fyzz -0.0034 -0.0034 0.0260 0.0017 -0.0011 -0.0668 -0.0006
11 C :fxxy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
12 C :fyyy -0.0026 -0.0716 0.4901 -0.0489 0.0400 -1.3508 -0.0523
13 C :fyzz -0.0090 -0.0701 0.4895 0.0339 0.1557 -1.3425 0.1973
14 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
15 C :g500 0.0004 0.0004 0.0055 -0.0114 0.1916 0.0279 0.1763
16 C :g500 -0.0009 -0.0005 0.0047 0.0021 0.2069 0.0301 0.2247
17 O :py -0.8076 0.4643 0.0609 0.6462 -0.2010 -0.1137 -0.0113
18 O :py 0.0087 0.1025 -0.0045 -1.2219 0.2363 0.2052 -0.1090
19 O :py -0.0092 -0.3907 -0.0068 4.6772 -0.9147 -0.7524 0.4454
20 O :py -0.0079 0.3629 0.0070 -2.5595 -1.1984 -0.0272 -1.6310
21 O :dyz 0.0039 0.0015 0.0023 0.0020 -0.0006 0.0048 0.0581
22 O :dyz 0.0075 0.0067 0.0118 -0.0293 -0.0456 -0.0185 -0.1326
23 O :dyz 0.0250 -0.0026 0.0143 0.1792 0.2210 0.0712 1.6602
24 O :fxxy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
25 O :fyyy -0.0002 0.0021 0.0005 -0.0211 0.0024 0.0026 -0.0067
26 O :fyzz -0.0010 0.0012 0.0005 -0.0164 0.0046 -0.0003 0.0007
27 O :fxxy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
28 O :fyyy 0.0013 0.0450 0.0039 -0.5152 0.0946 0.0766 -0.0657
29 O :fyzz -0.0034 0.0468 -0.0004 -0.5524 0.0544 0.0688 -0.1852
32 O :g500 0.0011 0.0001 -0.0002 0.0025 0.0041 0.0037 0.0157
Orbital 8 9 10 11
1 C :py -0.0959 0.0000 -0.0287 1.0194
2 C :py 0.0513 -0.0000 0.1540 -2.5336
3 C :py -0.5373 0.0000 -0.4199 11.6718
4 C :py -0.1609 -0.0000 0.5546 -1.3095
5 C :dyz 0.7487 -0.0000 0.5870 0.0698
6 C :dyz -4.5548 0.0000 -3.5965 -0.3652
7 C :dyz 0.6897 0.0000 1.0249 0.0247
8 C :fxxy 0.0080 -0.0694 0.0084 -0.0943
9 C :fyyy 0.0080 0.0231 0.0084 -0.0943
10 C :fyzz -0.0070 0.0000 -0.0338 -0.1042
11 C :fxxy 0.0717 0.6419 -0.0877 -1.7007
12 C :fyyy 0.0717 -0.2140 -0.0877 -1.7007
13 C :fyzz 0.0598 -0.0000 0.6199 -1.6840
14 C :g500 0.3863 0.0031 0.2943 0.0320
15 C :g500 0.3863 -0.0010 0.2943 0.0320
16 C :g500 0.3800 -0.0000 0.3347 0.0212
17 O :py 0.5938 0.0000 -0.3532 0.1090
18 O :py 2.9028 -0.0000 -2.2336 0.5492
19 O :py -10.6312 0.0000 7.9824 -1.9019
20 O :py 1.1203 -0.0000 -1.3515 0.2227
21 O :dyz -0.0176 0.0000 -0.0209 0.0006
22 O :dyz 0.0648 -0.0000 0.0665 0.0264
23 O :dyz -0.6031 -0.0000 -0.0265 -0.1838
24 O :fxxy 0.0476 -0.0032 -0.0375 0.0084
25 O :fyyy 0.0476 0.0011 -0.0375 0.0084
26 O :fyzz 0.0379 -0.0000 -0.0269 0.0012
27 O :fxxy 1.2264 0.0306 -0.9281 0.2129
28 O :fyyy 1.2264 -0.0102 -0.9281 0.2129
29 O :fyzz 1.2544 -0.0000 -1.1076 0.2646
32 O :g500 -0.0005 0.0000 0.0103 -0.0019
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4053 -0.1287 -1.1569 0.0594 1.5003 -2.2367 0.0781
2 C :dxy 2.0973 0.7375 6.9680 -0.3534 -6.5966 10.3653 -0.2941
3 C :dxy -1.2980 -0.5337 -1.1867 0.3025 0.6024 -0.8959 0.2648
4 C :fxyz 0.0009 -0.0184 0.0040 -0.1128 -0.0552 -0.0657 0.0164
5 C :fxyz -0.0156 0.1606 0.0099 1.1757 0.3392 0.3325 0.3320
6 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354
7 C :g500 -0.1951 -0.0625 -0.5957 0.0298 0.7337 -1.0581 0.0354
8 C :g500 -0.1958 -0.0720 -0.5985 0.0387 0.6416 -1.1636 0.0685
9 O :dxy -0.0080 0.0770 -0.0117 -0.0151 0.0141 -0.0010 0.0252
10 O :dxy 0.0088 -0.2322 0.0605 0.0423 -0.3737 -0.2040 0.8691
11 O :dxy -0.0434 1.0421 -0.1009 -0.7323 0.0593 -0.0265 -0.9485
12 O :fxyz 0.0018 -0.0013 0.0022 -0.0044 -0.0570 -0.0460 -0.0435
13 O :fxyz 0.0004 0.0013 -0.0354 -0.0003 0.7236 0.6598 0.5472
14 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398
15 O :g500 -0.0022 0.0138 -0.0037 0.0040 -0.0021 -0.0065 0.0398
16 O :g500 -0.0021 0.0144 -0.0009 -0.0082 0.0019 -0.0050 0.0445
Orbital 8 9 10
1 C :dxy -0.0000 0.3198 -0.0431
2 C :dxy 0.0000 -1.6336 0.2087
3 C :dxy -0.0000 0.0098 0.0845
4 C :fxyz 0.0000 -0.2307 -1.1605
5 C :fxyz -0.0000 -0.3180 0.7358
6 C :g500 -0.2886 0.2691 -0.0522
7 C :g500 0.2886 0.2691 -0.0522
8 C :g500 0.0000 -0.5420 0.2048
9 O :dxy -0.0000 0.0514 0.0323
10 O :dxy 0.0000 -0.0121 -0.0707
11 O :dxy -0.0000 0.3222 -0.3092
12 O :fxyz 0.0000 0.0517 0.0006
13 O :fxyz 0.0000 -0.7181 0.1828
14 O :g500 -0.0041 0.0307 0.0213
15 O :g500 0.0041 0.0307 0.0213
16 O :g500 0.0000 -0.0384 -0.0409
Total CPU time used in SIRIUS : 2.62 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 14:06:35 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -113.2137226019748795
Iter. 1: Coupled cluster CC2 energy : -113.2123300375044863
Iter. 2: Coupled cluster CC2 energy : -113.2244767588285868
Iter. 3: Coupled cluster CC2 energy : -113.2304980714233267
Iter. 4: Coupled cluster CC2 energy : -113.2302638005274531
Iter. 5: Coupled cluster CC2 energy : -113.2301492783200416
Iter. 6: Coupled cluster CC2 energy : -113.2301803218529557
Iter. 7: Coupled cluster CC2 energy : -113.2301823065680964
Iter. 8: Coupled cluster CC2 energy : -113.2301800442632640
Iter. 9: Coupled cluster CC2 energy : -113.2301799710795507
Iter. 10: Coupled cluster CC2 energy : -113.2301799677542391
CC2 energy converged to within 0.10D-07 is -113.230179967754
Final 2-norm of the CC vector function: 3.10147143D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7369348118
Total MP2 energy: -113.2137226020
Total CC2 energy: -113.2301799678
+--------------------------------------------+
! 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.276
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3059907854 8.3264328254
2 0.4000251193 10.8852372136
3 0.4875747822 13.2675847284
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.924189182384950
@@ 1 2 -112.830154848500769
@@ 1 3 -112.742605185596886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2236 %
Double Excitation Contribution : 4.7764 %
||T1||/||T2|| : 4.4650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.660121 |
| 3 3 | 1 1 | 307 | | -0.660121 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082635 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.050493 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082635 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.050493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2158 %
Double Excitation Contribution : 7.7842 %
||T1||/||T2|| : 3.4419
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 | | 0.273188 |
| 2 2 | 1 1 | 276 | | 0.601544 |
| 3 3 | 1 1 | 307 | | 0.601544 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.088959 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.147175 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.088959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.192058
Printed all double excitations greater than 0.055800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6604 %
Double Excitation Contribution : 5.3396 %
||T1||/||T2|| : 4.2105
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 | | 0.808301 |
| 1 1 | 2 5 | 222 | | 0.435471 |
| 2 2 | 1 1 | 276 | | -0.194881 |
| 3 3 | 1 1 | 307 | | -0.194881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.050067 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.071642 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.071642 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.051295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194587
Printed all double excitations greater than 0.046215
--------------------------
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.276
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417744202 6.5790166410
2 0.2701765966 7.3518791753
3 0.4459722532 12.1355223301
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.988405547523939
@@ 1 2 -112.960003371129972
@@ 1 3 -112.784207714508369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.6679 % / 0.5618 %
||T1||/||T2|| : 8.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.664418 |
| 3 3 | 1 1 | 307 | | 0.664418 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.055692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5781 %
Double Excitation Contribution (+/-): 0.2899 % / 1.1319 %
||T1||/||T2|| : 8.3265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.667677 |
| 3 3 | 1 1 | 307 | | 0.667677 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.065234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.5130 % / 1.0416 %
||T1||/||T2|| : 7.9578
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 | | 0.955163 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.029958 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.038226 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.029958 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.038226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
*******************************************************************************
--------------------------
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.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2726281753 7.4185900244
2 0.4702630947 12.7965097491
3 0.5119333330 13.9304146145
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.957551792459626
@@ 2 2 -112.759916873074232
@@ 2 3 -112.718246634741419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2461 %
Double Excitation Contribution : 4.7539 %
||T1||/||T2|| : 4.4761
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 | | 0.924230 |
| 2 1 | 2 5 | 126 | | 0.231878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.053547 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.080431 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.097015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.043607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9038 %
Double Excitation Contribution : 9.0962 %
||T1||/||T2|| : 3.1613
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 | | 0.890158 |
| 2 1 | 2 4 | 95 | | 0.196915 |
| 2 1 | 1 5 | 125 | | 0.193677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.060786 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.143952 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.113871 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.064592 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.190687
Printed all double excitations greater than 0.060320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0437 %
Double Excitation Contribution : 5.9563 %
||T1||/||T2|| : 3.9735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.943146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.125068 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.067319 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.103380 |
| 2 1 1 1 | 19 13 4 5 | 112 233 | 52544 | -0.055406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193952
Printed all double excitations greater than 0.048811
*******************************************************************************
--------------------------
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.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2043349424 5.5602366241
2 0.4007483292 10.9049167581
3 0.4980901954 13.5537236796
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.025845025393437
@@ 2 2 -112.829431638526160
@@ 2 3 -112.732089772305002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0736 %
Double Excitation Contribution (+/-): 0.2646 % / 0.6618 %
||T1||/||T2|| : 10.3416
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 | | 0.940593 |
| 2 1 | 2 5 | 126 | | 0.288078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.023497 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.030997 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.023475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6456 %
Double Excitation Contribution (+/-): 0.6649 % / 1.6895 %
||T1||/||T2|| : 6.4400
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 | | 0.931145 |
| 2 1 | 2 4 | 95 | | 0.285030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.036705 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039971 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035872 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.035086 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.047536 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.039819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1896 %
Double Excitation Contribution (+/-): 0.5395 % / 1.2709 %
||T1||/||T2|| : 7.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.927134 |
| 1 2 | 2 1 | 157 | | 0.206886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.054500 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | 0.028179 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | -0.042413 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.048682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026911
*******************************************************************************
--------------------------
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.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2726281753 7.4185900244
2 0.4702630947 12.7965097491
3 0.5119333330 13.9304146145
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.957551792459626
@@ 3 2 -112.759916873074232
@@ 3 3 -112.718246634741391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2461 %
Double Excitation Contribution : 4.7539 %
||T1||/||T2|| : 4.4761
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 | | 0.924230 |
| 3 1 | 2 5 | 126 | | 0.231878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.053547 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.097015 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.080431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.043607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9038 %
Double Excitation Contribution : 9.0962 %
||T1||/||T2|| : 3.1613
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 | | 0.890158 |
| 3 1 | 2 4 | 95 | | 0.196915 |
| 3 1 | 1 5 | 125 | | 0.193677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.064592 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.113871 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.143952 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.060786 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.190687
Printed all double excitations greater than 0.060320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0437 %
Double Excitation Contribution : 5.9563 %
||T1||/||T2|| : 3.9735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.943146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.103380 |
| 3 1 1 1 | 18 37 2 5 | 49 257 | 57905 | -0.055406 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.125068 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.067319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193952
Printed all double excitations greater than 0.048811
*******************************************************************************
--------------------------
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.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2043349424 5.5602366241
2 0.4007483292 10.9049167581
3 0.4980901954 13.5537236796
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.025845025393437
@@ 3 2 -112.829431638526160
@@ 3 3 -112.732089772304974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0736 %
Double Excitation Contribution (+/-): 0.2646 % / 0.6618 %
||T1||/||T2|| : 10.3416
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 | | 0.940593 |
| 3 1 | 2 5 | 126 | | 0.288078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.023475 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.030997 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.023497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6456 %
Double Excitation Contribution (+/-): 0.6649 % / 1.6895 %
||T1||/||T2|| : 6.4400
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 | | 0.931145 |
| 3 1 | 2 4 | 95 | | 0.285030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039819 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.047536 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035872 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039971 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.035086 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.036705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1896 %
Double Excitation Contribution (+/-): 0.5395 % / 1.2709 %
||T1||/||T2|| : 7.3644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.927134 |
| 1 3 | 2 1 | 173 | | 0.206886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.048682 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.054500 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | 0.028179 |
| 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | 0.042413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026911
*******************************************************************************
--------------------------
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. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2946970267 8.0191140188
2 0.3059910498 8.3264400222
3 0.5880974717 16.0029462542
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.935482941065288
@@ 4 2 -112.924188917907813
@@ 4 3 -112.642082496097601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7066 %
Double Excitation Contribution : 5.2934 %
||T1||/||T2|| : 4.2298
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 | | -0.657129 |
| 3 2 | 1 1 | 81 | | 0.657140 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.073608 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.073607 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.073607 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.073608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.194635
Printed all double excitations greater than 0.046015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8009 %
Double Excitation Contribution : 6.1991 %
||T1||/||T2|| : 3.8899
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 | | 0.655170 |
| 3 2 | 1 1 | 81 | | 0.655174 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.078661 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.078658 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.085380 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.193702
Printed all double excitations greater than 0.049796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7867 %
Double Excitation Contribution : 7.2133 %
||T1||/||T2|| : 3.5865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.648087 |
| 3 2 | 2 1 | 82 | | 0.648075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.096350 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.089777 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.089775 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.096348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.192652
Printed all double excitations greater than 0.053715
*******************************************************************************
--------------------------
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. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2701753004 7.3518439036
2 0.2935190518 7.9870596913
3 0.5875899660 15.9891363225
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.960004667340115
@@ 4 2 -112.936660915962051
@@ 4 3 -112.642590001762429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5780 %
Double Excitation Contribution (+/-): 0.2900 % / 1.1320 %
||T1||/||T2|| : 8.3261
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 | | 0.667684 |
| 3 2 | 1 1 | 81 | | 0.667673 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030919 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030919 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.034315 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.034315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2514 %
Double Excitation Contribution (+/-): 0.3253 % / 1.4233 %
||T1||/||T2|| : 7.4960
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 | | -0.669545 |
| 3 2 | 1 1 | 81 | | 0.669551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034007 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.034006 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.040855 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6390 %
Double Excitation Contribution (+/-): 0.6325 % / 1.7285 %
||T1||/||T2|| : 6.4308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.665573 |
| 3 2 | 2 1 | 82 | | 0.665567 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.034334 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.047810 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.044421 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.034334 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.044420 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.047809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030731
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 : -113.2301799677542391
Iter. 1: Coupled cluster CCSD energy : -113.1890490111237710
Iter. 2: Coupled cluster CCSD energy : -113.2030326839159784
Iter. 3: Coupled cluster CCSD energy : -113.2073740818812269
Iter. 4: Coupled cluster CCSD energy : -113.2075740699349495
Iter. 5: Coupled cluster CCSD energy : -113.2075636451600786
Iter. 6: Coupled cluster CCSD energy : -113.2074814782109087
Iter. 7: Coupled cluster CCSD energy : -113.2074490468465200
Iter. 8: Coupled cluster CCSD energy : -113.2074455855288022
Iter. 9: Coupled cluster CCSD energy : -113.2074430095236721
Iter. 10: Coupled cluster CCSD energy : -113.2074434019238254
Iter. 11: Coupled cluster CCSD energy : -113.2074429454756483
Iter. 12: Coupled cluster CCSD energy : -113.2074429221528362
Iter. 13: Coupled cluster CCSD energy : -113.2074429095592620
Iter. 14: Coupled cluster CCSD energy : -113.2074429121518619
CCSD energy converged to within 0.10D-07 is -113.207442912152
Final 2-norm of the CC vector function: 9.74750861D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7369348118
Total RSTAR energy: -113.2301799678
Total CCSD energy: -113.2074429122
+--------------------------------------------+
! 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 0.2819332569 7.6717941754
2 0.4206006703 11.4451264383
3 0.4971312006 13.5276281029
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.925509655238272
@@ 1 2 -112.786842241859347
@@ 1 3 -112.710311711528860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3039 %
Double Excitation Contribution : 6.6961 %
||T1||/||T2|| : 3.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.651942 |
| 3 3 | 1 1 | 307 | | -0.651942 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.100928 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.063695 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.100928 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.063695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5493 %
Double Excitation Contribution : 7.4507 %
||T1||/||T2|| : 3.5244
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 | | 0.332422 |
| 1 1 | 5 5 | 225 | | 0.214977 |
| 2 2 | 1 1 | 276 | | 0.583432 |
| 3 3 | 1 1 | 307 | | 0.583432 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.090470 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.096870 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.090470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.192405
Printed all double excitations greater than 0.054592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2514 %
Double Excitation Contribution : 6.7486 %
||T1||/||T2|| : 3.7172
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 | | 0.761773 |
| 1 1 | 2 5 | 222 | | 0.432319 |
| 2 2 | 1 1 | 276 | | -0.258346 |
| 3 3 | 1 1 | 307 | | -0.258346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.053121 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.059433 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.059433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193134
Printed all double excitations greater than 0.051956
--------------------------
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 0.2215859013 6.0296590947
2 0.2517972278 6.8517511098
3 0.4514009227 12.2832439397
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.985857010891721
@@ 1 2 -112.955645684310667
@@ 1 3 -112.756041989473573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7934 %
Double Excitation Contribution (+/-): 0.5668 % / 0.6399 %
||T1||/||T2|| : 9.0485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.663847 |
| 3 3 | 1 1 | 307 | | 0.663847 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.050108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5103 %
Double Excitation Contribution (+/-): 0.1971 % / 1.2926 %
||T1||/||T2|| : 8.1320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.666758 |
| 3 3 | 1 1 | 307 | | 0.666758 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.068127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2613 %
Double Excitation Contribution (+/-): 0.3340 % / 1.4047 %
||T1||/||T2|| : 7.5176
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 | | 0.946136 |
| 1 1 | 5 5 | 225 | | 0.216604 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.033118 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026542 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.033118 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026372
*******************************************************************************
--------------------------
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 0.2699289313 7.3451398603
2 0.4617033445 12.5635870993
3 0.5082033820 13.8289174836
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.937513980803502
@@ 2 2 -112.745739567610158
@@ 2 3 -112.699239530179668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7463 %
Double Excitation Contribution : 5.2537 %
||T1||/||T2|| : 4.2467
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 | | 0.922559 |
| 2 1 | 2 5 | 126 | | 0.238438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.052664 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066576 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.098565 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.047825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.194675
Printed all double excitations greater than 0.045842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1888 %
Double Excitation Contribution : 18.8112 %
||T1||/||T2|| : 2.0775
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 | | 0.843472 |
| 2 1 | 2 4 | 95 | | 0.183625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.285845 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.143026 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.148898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.180210
Printed all double excitations greater than 0.086744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5944 %
Double Excitation Contribution : 6.4056 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.934468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.124509 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.072398 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.076662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.193488
Printed all double excitations greater than 0.050618
*******************************************************************************
--------------------------
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 0.1982541485 5.3947698060
2 0.4001636660 10.8890072615
3 0.4915319782 13.3752655104
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.009188763652944
@@ 2 2 -112.807279246184152
@@ 2 3 -112.715910933946375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9190 %
Double Excitation Contribution (+/-): 0.1932 % / 0.8878 %
||T1||/||T2|| : 9.5658
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 | | 0.936727 |
| 2 1 | 2 5 | 126 | | 0.295447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.031249 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.024787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4715 %
Double Excitation Contribution (+/-): 0.3750 % / 2.1535 %
||T1||/||T2|| : 6.2088
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 | | 0.926988 |
| 2 1 | 2 4 | 95 | | 0.281193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.068843 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.039090 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.049364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3213 %
Double Excitation Contribution (+/-): 0.2968 % / 1.3819 %
||T1||/||T2|| : 7.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.914040 |
| 1 2 | 2 1 | 157 | | 0.287563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.055196 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | 0.029557 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.037665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025913
*******************************************************************************
--------------------------
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 0.2699289313 7.3451398603
2 0.4617033445 12.5635870993
3 0.5082033820 13.8289174836
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.937513980803502
@@ 3 2 -112.745739567610158
@@ 3 3 -112.699239530179682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7463 %
Double Excitation Contribution : 5.2537 %
||T1||/||T2|| : 4.2467
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 | | 0.922559 |
| 3 1 | 2 5 | 126 | | 0.238438 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.052664 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.098565 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066576 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.047825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.194675
Printed all double excitations greater than 0.045842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1888 %
Double Excitation Contribution : 18.8112 %
||T1||/||T2|| : 2.0775
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 | | 0.843472 |
| 3 1 | 2 4 | 95 | | 0.183625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.143026 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.285845 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.148898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.180210
Printed all double excitations greater than 0.086744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5944 %
Double Excitation Contribution : 6.4056 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.934468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.076662 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.124509 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.072398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.193488
Printed all double excitations greater than 0.050618
*******************************************************************************
--------------------------
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 0.1982541485 5.3947698060
2 0.4001636660 10.8890072615
3 0.4915319782 13.3752655104
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.009188763652944
@@ 3 2 -112.807279246184152
@@ 3 3 -112.715910933946390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9190 %
Double Excitation Contribution (+/-): 0.1932 % / 0.8878 %
||T1||/||T2|| : 9.5658
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 | | 0.936727 |
| 3 1 | 2 5 | 126 | | 0.295447 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.031249 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.024787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4715 %
Double Excitation Contribution (+/-): 0.3750 % / 2.1535 %
||T1||/||T2|| : 6.2088
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 | | 0.926988 |
| 3 1 | 2 4 | 95 | | 0.281193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039090 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.068843 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.049364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.031803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3213 %
Double Excitation Contribution (+/-): 0.2968 % / 1.3819 %
||T1||/||T2|| : 7.6531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.914040 |
| 1 3 | 2 1 | 173 | | 0.287563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.037665 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.055196 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | 0.029557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025913
*******************************************************************************
--------------------------
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 0.2772394480 7.5440691382
2 0.2819327822 7.6717812587
3 0.5877576479 15.9936991782
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.930203464134337
@@ 4 2 -112.925510129919218
@@ 4 3 -112.619685264295228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6710 %
Double Excitation Contribution : 6.3290 %
||T1||/||T2|| : 3.8471
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 | | -0.652627 |
| 3 2 | 1 1 | 81 | | 0.652626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.083393 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.083393 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.083393 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.083393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.193568
Printed all double excitations greater than 0.050315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1975 %
Double Excitation Contribution : 8.8025 %
||T1||/||T2|| : 3.2188
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 | | 0.644544 |
| 3 2 | 1 1 | 81 | | 0.644544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.094243 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.094243 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.105329 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.105329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.190995
Printed all double excitations greater than 0.059338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6204 %
Double Excitation Contribution : 7.3796 %
||T1||/||T2|| : 3.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.645902 |
| 3 2 | 2 1 | 82 | | 0.645892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.090131 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.069537 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.069538 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.090132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.192479
Printed all double excitations greater than 0.054331
*******************************************************************************
--------------------------
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 0.2517977466 6.8517652251
2 0.2710684117 7.3761466985
3 0.5860777469 15.9479867476
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.955645165584073
@@ 4 2 -112.936374500432450
@@ 4 3 -112.621365165259746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5103 %
Double Excitation Contribution (+/-): 0.1971 % / 1.2926 %
||T1||/||T2|| : 8.1320
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 | | 0.666757 |
| 3 2 | 1 1 | 81 | | 0.666757 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029590 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029590 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038538 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8317 %
Double Excitation Contribution (+/-): 0.2073 % / 1.9611 %
||T1||/||T2|| : 6.7170
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 | | -0.667156 |
| 3 2 | 1 1 | 81 | | 0.667156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034752 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.034752 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.049727 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8084 %
Double Excitation Contribution (+/-): 0.3154 % / 1.8762 %
||T1||/||T2|| : 6.6805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.665200 |
| 3 2 | 2 1 | 82 | | 0.665194 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.044996 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.037188 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.037188 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.044997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029608
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 : -113.2074429121518619
Iter. 1: Coupled cluster CC3 energy : -113.2380757358595247
Iter. 2: Coupled cluster CC3 energy : -113.2349778074918163
Iter. 3: Coupled cluster CC3 energy : -113.2359357683939436
Iter. 4: Coupled cluster CC3 energy : -113.2364142304672470
Iter. 5: Coupled cluster CC3 energy : -113.2363882729349882
Iter. 6: Coupled cluster CC3 energy : -113.2364034697366577
Iter. 7: Coupled cluster CC3 energy : -113.2364082042489031
Iter. 8: Coupled cluster CC3 energy : -113.2364077601516499
Iter. 9: Coupled cluster CC3 energy : -113.2364077534421085
CC3 energy converged to within 0.10D-07 is -113.236407753442
Final 2-norm of the CC vector function: 3.85835528D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7369348118
Total RSTAR energy: -113.2074429122
Total CC3 energy: -113.2364077534
+--------------------------------------------+
! 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= 0.497131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2837620453 7.7215580381
2 0.4136084053 11.2548572279
3 0.4828331010 13.1385570201
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.952645708170550
@@ 1 2 -112.822799348184688
@@ 1 3 -112.753574652459434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0550 %
Double Excitation Contribution : 8.9450 %
||T1||/||T2|| : 3.1905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.644676 |
| 3 3 | 1 1 | 307 | | -0.644676 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122501 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.080654 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.122501 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.080654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.190845
Printed all double excitations greater than 0.059816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8009 %
Double Excitation Contribution : 12.1991 %
||T1||/||T2|| : 2.6828
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 | | 0.385657 |
| 1 1 | 5 5 | 225 | | 0.204628 |
| 2 2 | 1 1 | 276 | | 0.548743 |
| 3 3 | 1 1 | 307 | | 0.548743 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.120441 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.140221 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120441 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.076479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.187404
Printed all double excitations greater than 0.069854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3619 %
Double Excitation Contribution : 9.6381 %
||T1||/||T2|| : 3.0619
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 | | 0.699937 |
| 1 1 | 2 5 | 222 | | 0.523174 |
| 2 2 | 1 1 | 276 | | -0.235350 |
| 3 3 | 1 1 | 307 | | -0.235350 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.065889 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.065889 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.062647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190118
Printed all double excitations greater than 0.062091
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= 0.482833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283814 7.722968
2 0.413595 11.254504
3 0.482936 13.141353
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= 0.482936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283814 7.722964
2 0.413596 11.254508
3 0.482935 13.141337
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.753472477215496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0755 %
Double Excitation Contribution : 8.9245 %
||T1||/||T2|| : 3.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.644749 |
| 3 3 | 1 1 | 307 | | -0.644749 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.122293 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.080495 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.122293 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.080495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.190867
Printed all double excitations greater than 0.059748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8612 %
Double Excitation Contribution : 12.1388 %
||T1||/||T2|| : 2.6904
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 | | 0.384664 |
| 1 1 | 5 5 | 225 | | 0.204612 |
| 2 2 | 1 1 | 276 | | 0.549377 |
| 3 3 | 1 1 | 307 | | 0.549377 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.120103 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.139527 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.120103 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.076390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.187469
Printed all double excitations greater than 0.069681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3928 %
Double Excitation Contribution : 9.6072 %
||T1||/||T2|| : 3.0674
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 | | 0.700443 |
| 1 1 | 2 5 | 222 | | 0.523118 |
| 2 2 | 1 1 | 276 | | -0.235047 |
| 3 3 | 1 1 | 307 | | -0.235047 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.065827 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.065827 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.062170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.190150
Printed all double excitations greater than 0.061991
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= 0.413596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284065 7.729804
2 0.413557 11.253452
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.822850988124131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1785 %
Double Excitation Contribution : 8.8215 %
||T1||/||T2|| : 3.2150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645115 |
| 3 3 | 1 1 | 307 | | -0.645115 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.121212 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.079722 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.121212 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.079722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.190975
Printed all double excitations greater than 0.059402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1373 %
Double Excitation Contribution : 11.8627 %
||T1||/||T2|| : 2.7258
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 | | 0.379532 |
| 1 1 | 5 5 | 225 | | 0.204777 |
| 2 2 | 1 1 | 276 | | 0.552410 |
| 3 3 | 1 1 | 307 | | 0.552410 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.118615 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.136557 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.118615 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.075947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.187763
Printed all double excitations greater than 0.068885
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284505 7.741773
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284504 7.741756
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.951903428452567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3471 %
Double Excitation Contribution : 8.6529 %
||T1||/||T2|| : 3.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.645713 |
| 3 3 | 1 1 | 307 | | -0.645713 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.119461 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.078452 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.119461 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.078452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.191151
Printed all double excitations greater than 0.058832
--------------------------
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= 0.451401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2295898102 6.2474565359
2 0.2574045944 7.0043353168
3 0.4380363436 11.9195752426
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -113.006817943248237
@@ 1 2 -112.979003159000058
@@ 1 3 -112.798371409881170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3134 %
Double Excitation Contribution (+/-): 0.9267 % / 0.7600 %
||T1||/||T2|| : 7.6347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.663119 |
| 3 3 | 1 1 | 307 | | 0.663119 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.069198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8714 %
Double Excitation Contribution (+/-): 0.2295 % / 1.8990 %
||T1||/||T2|| : 6.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.665317 |
| 3 3 | 1 1 | 307 | | 0.665317 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.090170 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.030238 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.030238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6453 %
Double Excitation Contribution (+/-): 0.4286 % / 1.9262 %
||T1||/||T2|| : 6.4395
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 | | 0.943613 |
| 1 1 | 5 5 | 225 | | 0.209752 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039093 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032106 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.032785 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039093 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032106 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.032785 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032684 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030690
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= 0.438036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229575 6.247057
2 0.257413 7.004577
3 0.438151 11.922693
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= 0.438151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229576 6.247070
2 0.257414 7.004588
3 0.438150 11.922675
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.798257484551328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3182 %
Double Excitation Contribution (+/-): 0.9223 % / 0.7595 %
||T1||/||T2|| : 7.6459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.663130 |
| 3 3 | 1 1 | 307 | | 0.663130 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.068975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8776 %
Double Excitation Contribution (+/-): 0.2293 % / 1.8931 %
||T1||/||T2|| : 6.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.665332 |
| 3 3 | 1 1 | 307 | | 0.665332 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.089945 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.030160 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.030160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6480 %
Double Excitation Contribution (+/-): 0.4279 % / 1.9241 %
||T1||/||T2|| : 6.4433
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 | | 0.943634 |
| 1 1 | 5 5 | 225 | | 0.209762 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039050 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.032106 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.032763 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039050 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.032106 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.032763 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032662 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030673
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= 0.257414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229450 6.243650
2 0.257578 7.009057
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= 0.257578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229450 6.243665
2 0.257579 7.009068
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.978829229965427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3766 %
Double Excitation Contribution (+/-): 0.8700 % / 0.7534 %
||T1||/||T2|| : 7.7846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.663305 |
| 3 3 | 1 1 | 307 | | 0.663305 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.066223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9530 %
Double Excitation Contribution (+/-): 0.2275 % / 1.8195 %
||T1||/||T2|| : 6.9175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.665581 |
| 3 3 | 1 1 | 307 | | 0.665581 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.087148 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.029139 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.029139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028615
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229437 6.243287
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -113.006971181833975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3842 %
Double Excitation Contribution (+/-): 0.8634 % / 0.7524 %
||T1||/||T2|| : 7.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.663327 |
| 3 3 | 1 1 | 307 | | 0.663327 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.065876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025423
*******************************************************************************
--------------------------
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= 0.508203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2660175063 7.2387045711
2 0.4355537422 11.8520202240
3 0.5083172953 13.8320172235
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.970390247119525
@@ 2 2 -112.800854011210347
@@ 2 3 -112.728090458123290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8123 %
Double Excitation Contribution : 7.1877 %
||T1||/||T2|| : 3.5934
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 | | 0.919045 |
| 2 1 | 2 5 | 126 | | 0.221695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.088506 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.124700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.053620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9410 %
Double Excitation Contribution : 38.0590 %
||T1||/||T2|| : 1.2757
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 | | 0.737559 |
| 2 1 | 2 4 | 95 | | 0.165458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.418591 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.214778 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.241163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.157405
Printed all double excitations greater than 0.123384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1928 %
Double Excitation Contribution : 8.8072 %
||T1||/||T2|| : 3.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.916176 |
| 1 2 | 2 1 | 157 | | 0.192821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.153351 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.079908 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.097193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190990
Printed all double excitations greater than 0.059354
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= 0.508317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266017 7.238688
2 0.435552 11.851968
3 0.508317 13.832018
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.728090447317740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8123 %
Double Excitation Contribution : 7.1877 %
||T1||/||T2|| : 3.5934
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 | | 0.919045 |
| 2 1 | 2 5 | 126 | | 0.221695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.088506 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.124700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.053620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9410 %
Double Excitation Contribution : 38.0590 %
||T1||/||T2|| : 1.2757
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 | | 0.737559 |
| 2 1 | 2 4 | 95 | | 0.165459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.418591 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.214778 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.241163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.157405
Printed all double excitations greater than 0.123384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1929 %
Double Excitation Contribution : 8.8071 %
||T1||/||T2|| : 3.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.916176 |
| 1 2 | 2 1 | 157 | | 0.192821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.153351 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | -0.079908 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.097193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190990
Printed all double excitations greater than 0.059354
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= 0.435552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266432 7.249991
2 0.436712 11.883530
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= 0.436712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266426 7.249829
2 0.436692 11.882992
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.799715819503703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8861 %
Double Excitation Contribution : 7.1139 %
||T1||/||T2|| : 3.6134
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 | | 0.919168 |
| 2 1 | 2 5 | 126 | | 0.222234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058352 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.087475 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.123646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.192755
Printed all double excitations greater than 0.053344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.5771 %
Double Excitation Contribution : 37.4229 %
||T1||/||T2|| : 1.2931
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 | | 0.741315 |
| 2 1 | 2 4 | 95 | | 0.165824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.415103 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.211932 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.239481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.158211
Printed all double excitations greater than 0.122348
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267314 7.273983
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267310 7.273880
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.969097560924155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0376 %
Double Excitation Contribution : 6.9624 %
||T1||/||T2|| : 3.6555
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 | | 0.919427 |
| 2 1 | 2 5 | 126 | | 0.223344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058088 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.085417 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.121478 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.052985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192912
Printed all double excitations greater than 0.052773
*******************************************************************************
--------------------------
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= 0.491532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1950654516 5.3080009495
2 0.3921140608 10.6699663625
3 0.4674160308 12.7190372001
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.041342301846583
@@ 2 2 -112.844293692643689
@@ 2 3 -112.768991722639001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4594 %
Double Excitation Contribution (+/-): 0.2740 % / 1.2666 %
||T1||/||T2|| : 7.9945
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 | | 0.937764 |
| 2 1 | 2 5 | 126 | | 0.282912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.025608 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040383 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.030327 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7061 %
Double Excitation Contribution (+/-): 0.9824 % / 5.3115 %
||T1||/||T2|| : 3.8585
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 | | 0.905999 |
| 2 1 | 2 4 | 95 | | 0.273001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.067786 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.122751 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.062951 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.106713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193604
Printed all double excitations greater than 0.050175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0674 %
Double Excitation Contribution (+/-): 12.3975 % / 65.5351 %
||T1||/||T2|| : 0.5321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.135069 |
| 1 2 | 4 1 | 159 | | -0.096353 |
| 2 1 | 1 4 | 94 | | -0.327161 |
| 2 1 | 1 5 | 125 | | -0.157883 |
| 2 1 | 2 5 | 126 | | 0.150654 |
| 4 3 | 1 1 | 211 | | 0.096353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.435903 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.303982 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.552924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8830
Printed all single excitations greater than 0.093952
Printed all double excitations greater than 0.176559
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= 0.467416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195223 5.312290
2 0.392290 10.674763
3 0.468104 12.737761
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= 0.468104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195220 5.312203
2 0.392294 10.674863
3 0.468087 12.737286
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.768321077524945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4642 %
Double Excitation Contribution (+/-): 0.2731 % / 1.2627 %
||T1||/||T2|| : 8.0071
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 | | 0.937770 |
| 2 1 | 2 5 | 126 | | 0.283044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.025518 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040279 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.030275 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7826 %
Double Excitation Contribution (+/-): 0.9660 % / 5.2514 %
||T1||/||T2|| : 3.8838
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 | | 0.906505 |
| 2 1 | 2 4 | 95 | | 0.273125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.067060 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.121925 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.062470 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.105982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193683
Printed all double excitations greater than 0.049870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0552 %
Double Excitation Contribution (+/-): 12.3974 % / 65.5475 %
||T1||/||T2|| : 0.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.137018 |
| 1 2 | 4 1 | 159 | | -0.096607 |
| 2 1 | 1 4 | 94 | | -0.324651 |
| 2 1 | 1 5 | 125 | | -0.158178 |
| 2 1 | 2 5 | 126 | | 0.152196 |
| 4 3 | 1 1 | 211 | | 0.096607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.435612 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.303965 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.553016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8826
Printed all single excitations greater than 0.093926
Printed all double excitations greater than 0.176573
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= 0.392294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195691 5.325011
2 0.392811 10.688932
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= 0.392811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195688 5.324952
2 0.392814 10.689016
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.843593648738164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4788 %
Double Excitation Contribution (+/-): 0.2706 % / 1.2506 %
||T1||/||T2|| : 8.0459
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 | | 0.937784 |
| 2 1 | 2 5 | 126 | | 0.283465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.025238 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039958 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.030081 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0067 %
Double Excitation Contribution (+/-): 0.9199 % / 5.0734 %
||T1||/||T2|| : 3.9605
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 | | 0.907998 |
| 2 1 | 2 4 | 95 | | 0.273450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.064967 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.119450 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.061089 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.103697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193914
Printed all double excitations greater than 0.048963
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196779 5.354619
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196775 5.354518
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -113.039632832773691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5126 %
Double Excitation Contribution (+/-): 0.2650 % / 1.2225 %
||T1||/||T2|| : 8.1381
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 | | 0.937800 |
| 2 1 | 2 5 | 126 | | 0.284434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.024619 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039233 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.029623 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024392
*******************************************************************************
--------------------------
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= 0.508203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2660175063 7.2387045711
2 0.4355537422 11.8520202240
3 0.5083172953 13.8320172235
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.970390247119539
@@ 3 2 -112.800854011210362
@@ 3 3 -112.728090458123276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8123 %
Double Excitation Contribution : 7.1877 %
||T1||/||T2|| : 3.5934
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 | | 0.919045 |
| 3 1 | 2 5 | 126 | | 0.221695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.124700 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.088506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.053620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9410 %
Double Excitation Contribution : 38.0590 %
||T1||/||T2|| : 1.2757
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 | | 0.737559 |
| 3 1 | 2 4 | 95 | | 0.165458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.214778 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.418591 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.241163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.157405
Printed all double excitations greater than 0.123384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1928 %
Double Excitation Contribution : 8.8072 %
||T1||/||T2|| : 3.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.916176 |
| 1 3 | 2 1 | 173 | | 0.192821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.097193 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.153351 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.079908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190990
Printed all double excitations greater than 0.059354
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= 0.508317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266017 7.238688
2 0.435552 11.851968
3 0.508317 13.832018
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.728090447317726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8123 %
Double Excitation Contribution : 7.1877 %
||T1||/||T2|| : 3.5934
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 | | 0.919045 |
| 3 1 | 2 5 | 126 | | 0.221695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058470 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.124700 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.088506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.053620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9410 %
Double Excitation Contribution : 38.0590 %
||T1||/||T2|| : 1.2757
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 | | 0.737559 |
| 3 1 | 2 4 | 95 | | 0.165459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.214778 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.418591 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.241163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.157405
Printed all double excitations greater than 0.123384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1929 %
Double Excitation Contribution : 8.8071 %
||T1||/||T2|| : 3.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.916176 |
| 1 3 | 2 1 | 173 | | 0.192821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.097193 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.153351 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | -0.079908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190990
Printed all double excitations greater than 0.059354
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= 0.435552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266432 7.249991
2 0.436712 11.883530
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= 0.436712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266426 7.249829
2 0.436692 11.882992
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.799715819503717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8861 %
Double Excitation Contribution : 7.1139 %
||T1||/||T2|| : 3.6134
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 | | 0.919168 |
| 3 1 | 2 5 | 126 | | 0.222234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058352 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.123646 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.087475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.192755
Printed all double excitations greater than 0.053344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.5771 %
Double Excitation Contribution : 37.4229 %
||T1||/||T2|| : 1.2931
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 | | 0.741315 |
| 3 1 | 2 4 | 95 | | 0.165824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.211932 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.415103 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.239481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.158211
Printed all double excitations greater than 0.122348
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267314 7.273983
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267310 7.273880
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.969097560924169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0376 %
Double Excitation Contribution : 6.9624 %
||T1||/||T2|| : 3.6555
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 | | 0.919427 |
| 3 1 | 2 5 | 126 | | 0.223344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.058088 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.121478 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.085417 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.052985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.192912
Printed all double excitations greater than 0.052773
*******************************************************************************
--------------------------
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= 0.491532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1950654516 5.3080009495
2 0.3921140608 10.6699663625
3 0.4674160308 12.7190372001
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.041342301846598
@@ 3 2 -112.844293692643703
@@ 3 3 -112.768991722639001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4594 %
Double Excitation Contribution (+/-): 0.2740 % / 1.2666 %
||T1||/||T2|| : 7.9945
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 | | 0.937764 |
| 3 1 | 2 5 | 126 | | 0.282912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.030327 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040383 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036715 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.025608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7061 %
Double Excitation Contribution (+/-): 0.9824 % / 5.3115 %
||T1||/||T2|| : 3.8585
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 | | 0.905999 |
| 3 1 | 2 4 | 95 | | 0.273001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.062951 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.122751 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.067786 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.106713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193604
Printed all double excitations greater than 0.050175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0674 %
Double Excitation Contribution (+/-): 12.3975 % / 65.5351 %
||T1||/||T2|| : 0.5321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.135069 |
| 1 3 | 4 1 | 175 | | 0.096353 |
| 3 1 | 1 4 | 94 | | -0.327161 |
| 3 1 | 1 5 | 125 | | -0.157883 |
| 3 1 | 2 5 | 126 | | 0.150654 |
| 4 2 | 1 1 | 156 | | 0.096353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.435903 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.303982 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.552924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8830
Printed all single excitations greater than 0.093952
Printed all double excitations greater than 0.176559
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= 0.467416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195223 5.312290
2 0.392290 10.674763
3 0.468104 12.737761
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= 0.468104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195220 5.312203
2 0.392294 10.674863
3 0.468087 12.737286
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.768321077524945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4642 %
Double Excitation Contribution (+/-): 0.2731 % / 1.2627 %
||T1||/||T2|| : 8.0071
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 | | 0.937770 |
| 3 1 | 2 5 | 126 | | 0.283044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.030275 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040279 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036603 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.025518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7826 %
Double Excitation Contribution (+/-): 0.9660 % / 5.2514 %
||T1||/||T2|| : 3.8838
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 | | 0.906505 |
| 3 1 | 2 4 | 95 | | 0.273125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.062470 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.121925 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.067060 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.105982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193683
Printed all double excitations greater than 0.049870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0552 %
Double Excitation Contribution (+/-): 12.3974 % / 65.5475 %
||T1||/||T2|| : 0.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.137018 |
| 1 3 | 4 1 | 175 | | 0.096607 |
| 3 1 | 1 4 | 94 | | -0.324651 |
| 3 1 | 1 5 | 125 | | -0.158178 |
| 3 1 | 2 5 | 126 | | 0.152196 |
| 4 2 | 1 1 | 156 | | 0.096607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.435612 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.303965 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.553016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8826
Printed all single excitations greater than 0.093926
Printed all double excitations greater than 0.176573
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= 0.392294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195691 5.325011
2 0.392811 10.688932
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= 0.392811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195688 5.324952
2 0.392814 10.689016
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.843593648738178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4788 %
Double Excitation Contribution (+/-): 0.2706 % / 1.2506 %
||T1||/||T2|| : 8.0459
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 | | 0.937784 |
| 3 1 | 2 5 | 126 | | 0.283465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.030081 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.039958 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036257 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0067 %
Double Excitation Contribution (+/-): 0.9199 % / 5.0734 %
||T1||/||T2|| : 3.9605
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 | | 0.907998 |
| 3 1 | 2 4 | 95 | | 0.273450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.061089 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.119450 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.064967 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.103697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193914
Printed all double excitations greater than 0.048963
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196779 5.354619
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196775 5.354518
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -113.039632832773691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5126 %
Double Excitation Contribution (+/-): 0.2650 % / 1.2225 %
||T1||/||T2|| : 8.1381
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 | | 0.937800 |
| 3 1 | 2 5 | 126 | | 0.284434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.029623 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.039233 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035433 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.024619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024392
*******************************************************************************
--------------------------
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= 0.587758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2791855254 7.5970245978
2 0.2834142434 7.7120938667
3 0.5454625723 14.8427916266
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.957222228033004
@@ 4 2 -112.952993510078699
@@ 4 3 -112.690945181156181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6284 %
Double Excitation Contribution : 9.3716 %
||T1||/||T2|| : 3.1097
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 | | -0.642379 |
| 3 2 | 1 1 | 81 | | 0.642379 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.109149 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.109149 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.109149 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.109149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.190398
Printed all double excitations greater than 0.061226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8252 %
Double Excitation Contribution : 12.1748 %
||T1||/||T2|| : 2.6858
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 | | 0.633143 |
| 3 2 | 1 1 | 81 | | 0.633143 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073489 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.115512 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.115512 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.128388 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.128388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.187430
Printed all double excitations greater than 0.069785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8125 %
Double Excitation Contribution : 97.1875 %
||T1||/||T2|| : 0.1701
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 | | 0.051319 |
| 3 2 | 1 1 | 81 | | 0.051319 |
| 4 1 | 1 5 | 65 | | -0.139435 |
| 4 1 | 3 5 | 67 | | 0.041237 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.859495 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.242892 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.242892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.033541
Printed all double excitations greater than 0.197167
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= 0.545463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279302 7.600195
2 0.283580 7.716595
3 0.547041 14.885748
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= 0.547041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279297 7.600062
2 0.283573 7.716409
3 0.546983 14.884177
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.689424304956646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7226 %
Double Excitation Contribution : 9.2774 %
||T1||/||T2|| : 3.1271
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 | | -0.642712 |
| 3 2 | 1 1 | 81 | | 0.642712 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.108358 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.108358 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.108358 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.108358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.190497
Printed all double excitations greater than 0.060918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9305 %
Double Excitation Contribution : 12.0695 %
||T1||/||T2|| : 2.6991
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 | | 0.633522 |
| 3 2 | 1 1 | 81 | | 0.633522 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073069 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.114825 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.114825 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127645 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.127645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.187543
Printed all double excitations greater than 0.069482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8468 %
Double Excitation Contribution : 97.1532 %
||T1||/||T2|| : 0.1712
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 | | 0.051116 |
| 3 2 | 1 1 | 81 | | 0.051116 |
| 4 1 | 1 5 | 65 | | -0.140752 |
| 4 1 | 3 5 | 67 | | 0.041424 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.859382 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.243172 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.243172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.033745
Printed all double excitations greater than 0.197133
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= 0.283573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279995 7.619057
2 0.284506 7.741806
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= 0.284506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279993 7.618986
2 0.284503 7.741719
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.951904803050994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2143 %
Double Excitation Contribution : 8.7857 %
||T1||/||T2|| : 3.2221
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 | | -0.644470 |
| 3 2 | 1 1 | 81 | | 0.644470 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.104205 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.104205 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.104205 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.104205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4687 %
Double Excitation Contribution : 11.5313 %
||T1||/||T2|| : 2.7698
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 | | 0.635460 |
| 3 2 | 1 1 | 81 | | 0.635460 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.070831 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.111297 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.111297 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123821 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.123821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.188116
Printed all double excitations greater than 0.067915
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280005 7.619329
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.956402570195451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2143 %
Double Excitation Contribution : 8.7857 %
||T1||/||T2|| : 3.2221
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 | | -0.644470 |
| 3 2 | 1 1 | 81 | | 0.644470 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.104205 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.104205 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.104205 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.104205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059281
*******************************************************************************
--------------------------
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= 0.586078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2573137223 7.0018625612
2 0.2733156479 7.4372971043
3 0.5014938784 13.6463426053
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.979094031096494
@@ 4 2 -112.963092105590349
@@ 4 3 -112.734913874996906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7995 %
Double Excitation Contribution (+/-): 0.2311 % / 1.9694 %
||T1||/||T2|| : 6.6666
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 | | 0.665069 |
| 3 2 | 1 1 | 81 | | 0.665069 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.040358 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.040358 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.052439 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.052439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8851 %
Double Excitation Contribution (+/-): 0.2551 % / 2.8599 %
||T1||/||T2|| : 5.5770
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 | | -0.664605 |
| 3 2 | 1 1 | 81 | | 0.664605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.039630 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044330 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.044330 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.063326 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.063326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1626 %
Double Excitation Contribution (+/-): 7.9184 % / 89.9189 %
||T1||/||T2|| : 0.1487
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 | | -0.098143 |
| 3 2 | 1 1 | 81 | | 0.098143 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.240460 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.805786 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.251487 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.251487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.029412
Printed all double excitations greater than 0.197826
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= 0.501494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257367 7.003323
2 0.273566 7.444114
3 0.504860 13.737939
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= 0.504860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257379 7.003650
2 0.273575 7.444366
3 0.504731 13.734422
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= 0.504731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257379 7.003637
2 0.273575 7.444356
3 0.504736 13.734557
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.731672045924981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8464 %
Double Excitation Contribution (+/-): 0.2301 % / 1.9235 %
||T1||/||T2|| : 6.7405
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 | | 0.665226 |
| 3 2 | 1 1 | 81 | | 0.665226 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.039543 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.039543 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051543 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.197835
Printed all double excitations greater than 0.029350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9458 %
Double Excitation Contribution (+/-): 0.2534 % / 2.8008 %
||T1||/||T2|| : 5.6339
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 | | -0.664811 |
| 3 2 | 1 1 | 81 | | 0.664811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.039090 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.043567 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.043567 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.062441 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.062441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1141 %
Double Excitation Contribution (+/-): 7.8947 % / 89.9912 %
||T1||/||T2|| : 0.1470
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 | | -0.097164 |
| 3 2 | 1 1 | 81 | | 0.097164 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.240076 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.806397 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.252018 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.252018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.029080
Printed all double excitations greater than 0.197875
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= 0.273575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257563 7.008643
2 0.274198 7.461316
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= 0.274198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257565 7.008687
2 0.274200 7.461352
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.962208089686470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9470 %
Double Excitation Contribution (+/-): 0.2276 % / 1.8254 %
||T1||/||T2|| : 6.9071
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 | | 0.665559 |
| 3 2 | 1 1 | 81 | | 0.665559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.037783 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.037783 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049590 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0782 %
Double Excitation Contribution (+/-): 0.2496 % / 2.6722 %
||T1||/||T2|| : 5.7641
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 | | -0.665261 |
| 3 2 | 1 1 | 81 | | 0.665261 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.037903 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041908 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.041908 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060467 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.197057
Printed all double excitations greater than 0.034187
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257576 7.009001
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.978831696982908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9527 %
Double Excitation Contribution (+/-): 0.2274 % / 1.8198 %
||T1||/||T2|| : 6.9171
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 | | 0.665581 |
| 3 2 | 1 1 | 81 | | 0.665581 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.037681 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.037681 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049481 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028617
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7369348118
Total MP2 energy: -113.2137226020
Total CC2 energy: -113.2301799678
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3059908 | 8.32643 | 67157.214 | 95.22 |
| ^1A1 | 2 | 0.4000251 | 10.88524 | 87795.365 | 92.22 |
| ^1A1 | 3 | 0.4875748 | 13.26758 | 107010.295 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2417744 | 6.57902 | 53063.351 | 98.77 |
| ^3A1 | 2 | 0.2701766 | 7.35188 | 59296.908 | 98.58 |
| ^3A1 | 3 | 0.4459723 | 12.13552 | 97879.595 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2726282 | 7.41859 | 59834.968 | 95.25 |
| ^1B1 | 2 | 0.4702631 | 12.79651 | 103210.818 | 90.90 |
| ^1B1 | 3 | 0.5119333 | 13.93041 | 112356.379 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2043349 | 5.56024 | 44846.336 | 99.07 |
| ^3B1 | 2 | 0.4007483 | 10.90492 | 87954.091 | 97.65 |
| ^3B1 | 3 | 0.4980902 | 13.55372 | 109318.161 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2726282 | 7.41859 | 59834.968 | 95.25 |
| ^1B2 | 2 | 0.4702631 | 12.79651 | 103210.818 | 90.90 |
| ^1B2 | 3 | 0.5119333 | 13.93041 | 112356.379 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2043349 | 5.56024 | 44846.336 | 99.07 |
| ^3B2 | 2 | 0.4007483 | 10.90492 | 87954.091 | 97.65 |
| ^3B2 | 3 | 0.4980902 | 13.55372 | 109318.161 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2946970 | 8.01911 | 64678.521 | 94.71 |
| ^1A2 | 2 | 0.3059910 | 8.32644 | 67157.272 | 93.80 |
| ^1A2 | 3 | 0.5880975 | 16.00295 | 129072.475 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2701753 | 7.35184 | 59296.624 | 98.58 |
| ^3A2 | 2 | 0.2935191 | 7.98706 | 64419.985 | 98.25 |
| ^3A2 | 3 | 0.5875900 | 15.98914 | 128961.090 | 97.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9241891824
2 ^1A1 -112.8301548485
3 ^1A1 -112.7426051856
1 ^3A1 -112.9884055475
2 ^3A1 -112.9600033711
3 ^3A1 -112.7842077145
1 ^1B1 -112.9575517925
2 ^1B1 -112.7599168731
3 ^1B1 -112.7182466347
1 ^3B1 -113.0258450254
2 ^3B1 -112.8294316385
3 ^3B1 -112.7320897723
1 ^1B2 -112.9575517925
2 ^1B2 -112.7599168731
3 ^1B2 -112.7182466347
1 ^3B2 -113.0258450254
2 ^3B2 -112.8294316385
3 ^3B2 -112.7320897723
1 ^1A2 -112.9354829411
2 ^1A2 -112.9241889179
3 ^1A2 -112.6420824961
1 ^3A2 -112.9600046673
2 ^3A2 -112.9366609160
3 ^3A2 -112.6425900018
Total SCF energy: -112.7369348118
Total RSTAR energy: -113.2301799678
Total CCSD energy: -113.2074429122
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2819333 | 7.67179 | 61877.197 | 93.30 |
| ^1A1 | 2 | 0.4206007 | 11.44513 | 92311.176 | 92.55 |
| ^1A1 | 3 | 0.4971312 | 13.52763 | 109107.686 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2215859 | 6.02966 | 48632.484 | 98.79 |
| ^3A1 | 2 | 0.2517972 | 6.85175 | 55263.103 | 98.51 |
| ^3A1 | 3 | 0.4514009 | 12.28324 | 99071.050 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2699289 | 7.34514 | 59242.552 | 94.75 |
| ^1B1 | 2 | 0.4617033 | 12.56359 | 101332.170 | 81.19 |
| ^1B1 | 3 | 0.5082034 | 13.82892 | 111537.749 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1982541 | 5.39477 | 43511.756 | 98.92 |
| ^3B1 | 2 | 0.4001637 | 10.88901 | 87825.772 | 97.47 |
| ^3B1 | 3 | 0.4915320 | 13.37527 | 107878.799 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2699289 | 7.34514 | 59242.552 | 94.75 |
| ^1B2 | 2 | 0.4617033 | 12.56359 | 101332.170 | 81.19 |
| ^1B2 | 3 | 0.5082034 | 13.82892 | 111537.749 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1982541 | 5.39477 | 43511.756 | 98.92 |
| ^3B2 | 2 | 0.4001637 | 10.88901 | 87825.772 | 97.47 |
| ^3B2 | 3 | 0.4915320 | 13.37527 | 107878.799 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2772394 | 7.54407 | 60847.025 | 93.67 |
| ^1A2 | 2 | 0.2819328 | 7.67178 | 61877.093 | 91.20 |
| ^1A2 | 3 | 0.5877576 | 15.99370 | 128997.892 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2517977 | 6.85177 | 55263.217 | 98.51 |
| ^3A2 | 2 | 0.2710684 | 7.37615 | 59492.639 | 97.83 |
| ^3A2 | 3 | 0.5860777 | 15.94799 | 128629.196 | 97.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9255096552
2 ^1A1 -112.7868422419
3 ^1A1 -112.7103117115
1 ^3A1 -112.9858570109
2 ^3A1 -112.9556456843
3 ^3A1 -112.7560419895
1 ^1B1 -112.9375139808
2 ^1B1 -112.7457395676
3 ^1B1 -112.6992395302
1 ^3B1 -113.0091887637
2 ^3B1 -112.8072792462
3 ^3B1 -112.7159109339
1 ^1B2 -112.9375139808
2 ^1B2 -112.7457395676
3 ^1B2 -112.6992395302
1 ^3B2 -113.0091887637
2 ^3B2 -112.8072792462
3 ^3B2 -112.7159109339
1 ^1A2 -112.9302034641
2 ^1A2 -112.9255101299
3 ^1A2 -112.6196852643
1 ^3A2 -112.9556451656
2 ^3A2 -112.9363745004
3 ^3A2 -112.6213651653
Total SCF energy: -112.7369348118
Total RSTAR energy: -113.2074429122
Total CC3 energy: -113.2364077534
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2845043 | 7.74176 | 62441.481 | 91.35 |
| ^1A1 | 2 | 0.4135568 | 11.25345 | 90765.218 | 88.14 |
| ^1A1 | 3 | 0.4829353 | 13.14134 | 105992.041 | 90.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2294366 | 6.24329 | 50355.507 | 98.38 |
| ^3A1 | 2 | 0.2575785 | 7.00907 | 56531.951 | 97.95 |
| ^3A1 | 3 | 0.4381503 | 11.92268 | 96162.868 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2673102 | 7.27388 | 58667.805 | 93.04 |
| ^1B1 | 2 | 0.4366919 | 11.88299 | 95842.800 | 62.58 |
| ^1B1 | 3 | 0.5083173 | 13.83202 | 111562.752 | 91.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1967749 | 5.35452 | 43187.103 | 98.51 |
| ^3B1 | 2 | 0.3928141 | 10.68902 | 86212.730 | 94.01 |
| ^3B1 | 3 | 0.4680867 | 12.73729 | 102733.150 | 22.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2673102 | 7.27388 | 58667.805 | 93.04 |
| ^1B2 | 2 | 0.4366919 | 11.88299 | 95842.800 | 62.58 |
| ^1B2 | 3 | 0.5083173 | 13.83202 | 111562.752 | 91.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1967749 | 5.35452 | 43187.103 | 98.51 |
| ^3B2 | 2 | 0.3928141 | 10.68902 | 86212.730 | 94.01 |
| ^3B2 | 3 | 0.4680867 | 12.73729 | 102733.150 | 22.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2800052 | 7.61933 | 61454.034 | 91.21 |
| ^1A2 | 2 | 0.2845030 | 7.74172 | 62441.180 | 88.47 |
| ^1A2 | 3 | 0.5469834 | 14.88418 | 120048.990 | 2.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2575761 | 7.00900 | 56531.410 | 97.95 |
| ^3A2 | 2 | 0.2741997 | 7.46135 | 60179.870 | 97.08 |
| ^3A2 | 3 | 0.5047357 | 13.73456 | 110776.682 | 2.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9519034285
2 ^1A1 -112.8228509881
3 ^1A1 -112.7534724772
1 ^3A1 -113.0069711818
2 ^3A1 -112.9788292300
3 ^3A1 -112.7982574846
1 ^1B1 -112.9690975609
2 ^1B1 -112.7997158195
3 ^1B1 -112.7280904473
1 ^3B1 -113.0396328328
2 ^3B1 -112.8435936487
3 ^3B1 -112.7683210775
1 ^1B2 -112.9690975609
2 ^1B2 -112.7997158195
3 ^1B2 -112.7280904473
1 ^3B2 -113.0396328328
2 ^3B2 -112.8435936487
3 ^3B2 -112.7683210775
1 ^1A2 -112.9564025702
2 ^1A2 -112.9519048031
3 ^1A2 -112.6894243050
1 ^3A2 -112.9788316970
2 ^3A2 -112.9622080897
3 ^3A2 -112.7316720459
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 100980.313 25430.899
Date and time (Linux) : Wed Jan 22 21:10:26 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 hours 3 minutes 8 seconds
Total wall time used in DALTON: 7 hours 3 minutes 53 seconds
Date and time (Linux) : Wed Jan 22 21:10:26 2020
Host name : nazare013.cluster
Reference in New Issue Copy Permalink