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Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 25 18:01:01 2020
Host name : nazare021.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.MAX IT
100
.FREEZE
2 0
*CCEXCI
.NCCEXCI
1 1 1 1
1 1 1 1
**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 3.400
*******************************************************************
*********** 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 1.45740753 Isotope 1
6 : 0.00000000 0.00000000 -1.94259247 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 -1.9425924672
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4574075328
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.194437 0.000000 1.000000 0.000000
IC 22.194437 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22770.53 MHz ( 0.759543 cm-1)
@ Nuclear repulsion energy : 14.117647058824 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 0.00370546 0.00941834 0.03141619
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673056 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.29 seconds
Total CPU time used in HERMIT: 4.60 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 1 1 1 1
NCCEXCI for triplet: 1 1 1 1
*** 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
-20.681356 -11.338967 -1.339136 -0.796680 -0.545386
-0.303374
Huckel EWMO eigenvalues for symmetry : 2
-0.638440 -0.384660
Huckel EWMO eigenvalues for symmetry : 3
-0.638440 -0.384660
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 18:01:02 2020
Host name : nazare021.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -112.082846680 2.46D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.989437
@ MULPOP C 1.21; O -1.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.530454247 4.17D+00 5.52D-01 5 1 1 0
Virial theorem: -V/T = 2.026373
@ MULPOP C -0.99; O 0.99;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.364890722 8.70D-01 -8.34D-01 5 1 1 0
Virial theorem: -V/T = 2.014670
@ MULPOP C 0.11; O -0.11;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.413380652 1.10D-01 -4.85D-02 5 1 1 0
Virial theorem: -V/T = 2.008505
@ MULPOP C 0.43; O -0.43;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.417926337 1.13D-01 -4.55D-03 5 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 2.008169
@ MULPOP C 0.47; O -0.47;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.421143148 9.30D-02 -3.22D-03 5 1 1 0
Virial theorem: -V/T = 2.008154
@ MULPOP C 0.47; O -0.47;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.430524005 6.52D-02 -9.38D-03 5 1 1 0
Virial theorem: -V/T = 2.007085
@ MULPOP C 0.42; O -0.42;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -112.430586178 3.85D-02 -6.22D-05 5 1 1 0
Virial theorem: -V/T = 2.006983
@ MULPOP C 0.45; O -0.45;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -112.431085566 1.98D-02 -4.99D-04 5 1 1 0
Virial theorem: -V/T = 2.006468
@ MULPOP C 0.43; O -0.43;
9 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 10 -112.431135638 1.86D-03 -5.01D-05 5 1 1 0
Virial theorem: -V/T = 2.006558
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 11 -112.431136665 2.56D-04 -1.03D-06 5 1 1 0
Virial theorem: -V/T = 2.006536
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 12 -112.431136672 9.87D-05 -6.88D-09 5 1 1 0
Virial theorem: -V/T = 2.006537
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 13 -112.431136674 5.04D-05 -1.54D-09 5 1 1 0
Virial theorem: -V/T = 2.006536
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 14 -112.431136674 1.07D-05 -3.91D-10 5 1 1 0
Virial theorem: -V/T = 2.006536
@ MULPOP C 0.44; O -0.44;
-----------------------------------------------------------------------------
@ 15 -112.431136674 3.09D-07 -2.07D-11 5 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -112.431136674015 3.09D-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 -20.61767205 -11.52985810 -1.21698520 -0.81205430 -0.47986741
0.12890882 0.17963533 0.28371967 0.48265609 0.53879573
0.70852175 0.77939661 0.84143141 1.12865786 1.28102470
1.57103776 1.67194197 1.86155748 1.89961068 1.90405562
2.03378661 2.19735231 2.38595219 3.15776971 3.50286431
2 B1 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371
0.94672882 1.43705419 1.72017089 1.80994515 1.96133149
2.22532488 2.32094986 3.48394567 3.59656561 3.92561146
4.15130870 4.45137330 4.99216886 5.54108563 6.07471595
6.12097317
3 B2 -0.47512981 -0.02411795 0.27410833 0.55587742 0.66385371
0.94672882 1.43705419 1.72017089 1.80994515 1.96133149
2.22532488 2.32094986 3.48394567 3.59656561 3.92561146
4.15130870 4.45137330 4.99216886 5.54108563 6.07471595
6.12097317
4 A2 0.53879573 1.28102470 1.67194197 1.89961068 3.50286431
3.73294261 4.19115160 4.95651324 5.11175596 6.16089793
7.30673271 9.38935552 9.39880058 11.54926031 12.18357135
21.36045665
E(LUMO) : -0.02411795 au (symmetry 2)
- E(HOMO) : -0.47512981 au (symmetry 3)
------------------------------------------
gap : 0.45101186 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.962 1.026
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.431136674015
@ Nuclear repulsion: 14.117647058824
@ Electronic energy: -126.548783732839
@ Final gradient norm: 0.000000308635
Date and time (Linux) : Sat Jan 25 18:01:03 2020
Host name : nazare021.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 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 0.0000 1.0019 -0.0029 0.0037 -0.0024 -0.0017 0.0121
2 C :s 0.0002 0.0050 0.2016 -0.9738 -0.1352 0.3471 -0.2329
3 C :s 0.0004 0.0064 -0.0080 -0.0130 0.0122 0.2511 -1.3108
4 C :s -0.0011 -0.0155 0.0053 -0.0364 -0.0049 0.0594 -0.2077
5 C :s 0.0000 -0.0055 -0.0144 0.1064 -0.1110 -0.5417 6.0199
6 C :pz 0.0001 0.0126 0.1091 0.0744 0.7951 0.5086 0.2780
7 C :pz 0.0004 -0.0070 0.0059 -0.0067 -0.0073 0.1591 -0.1669
8 C :pz -0.0016 -0.0074 -0.0308 0.0017 0.0047 -0.7244 0.8217
9 C :pz -0.0000 -0.0031 -0.0143 0.0019 -0.0631 0.9509 0.0502
10 C :dxx -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227
11 C :dyy -0.0001 -0.0009 0.0008 -0.0030 -0.0007 -0.0053 0.0227
12 C :dzz 0.0001 -0.0015 0.0011 -0.0042 -0.0002 0.0024 0.0195
13 C :dxx 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777
14 C :dyy 0.0004 0.0040 -0.0085 0.0098 -0.0031 0.0806 -0.2777
15 C :dzz -0.0006 0.0070 0.0061 0.0093 0.0221 -0.0148 -0.2831
16 C :dxx 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178
17 C :dyy 0.0000 0.0014 -0.0052 -0.0038 0.0091 0.1572 -0.9178
18 C :dzz -0.0002 0.0015 0.0019 -0.0076 0.0167 0.2224 -0.8973
22 C :fxxz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803
23 C :fyyz 0.0002 0.0003 0.0020 -0.0001 -0.0004 0.0800 -0.0803
24 C :fzzz 0.0001 0.0006 0.0043 -0.0012 -0.0021 0.0837 -0.0791
26 C :g500 -0.0001 -0.0006 0.0010 -0.0019 0.0004 -0.0055 0.0119
27 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109
29 C :g500 0.0000 -0.0008 0.0002 -0.0019 -0.0007 -0.0004 0.0109
31 O :s 1.0016 0.0000 -0.0066 -0.0002 -0.0026 -0.0055 -0.0058
32 O :s 0.0053 0.0002 0.9157 0.2677 -0.1713 -0.2189 -0.1545
33 O :s 0.0004 -0.0001 0.0054 0.0052 0.0051 0.0532 0.0606
34 O :s -0.0034 -0.0001 -0.0103 -0.0013 0.0040 0.1903 0.1775
35 O :s -0.0020 0.0000 0.0001 0.0377 -0.1257 -1.1278 -1.0352
36 O :pz -0.0080 0.0002 -0.0192 0.1825 -0.5114 0.6079 0.1265
37 O :pz 0.0052 -0.0012 0.0028 -0.0037 -0.0023 0.1130 0.1358
38 O :pz 0.0019 0.0030 -0.0163 -0.0004 0.0338 -0.4619 -0.5467
39 O :pz 0.0017 0.0001 0.0018 -0.0067 -0.0312 0.6346 0.4083
46 O :dxx 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863
47 O :dyy 0.0001 -0.0000 0.0022 0.0022 0.0051 0.0850 0.0863
48 O :dzz 0.0007 -0.0005 0.0036 -0.0071 0.0227 0.0545 0.0626
52 O :fxxz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565
53 O :fyyz 0.0001 -0.0004 0.0017 -0.0007 -0.0027 0.0505 0.0565
54 O :fzzz 0.0001 -0.0002 0.0007 0.0013 -0.0070 0.0554 0.0639
Orbital 8 9 10 11 12 13 14
1 C :s -0.0006 0.0091 0.0000 -0.0298 0.0583 -0.0212 0.0247
2 C :s 0.1623 0.0316 0.0000 -0.2799 0.8139 -0.2675 0.2370
3 C :s 0.2070 0.1104 -0.0000 0.7063 -3.1570 1.0769 -1.1900
4 C :s 0.4357 -0.7833 -0.0000 -0.4962 2.6125 -1.7955 1.5197
5 C :s -2.3092 0.4730 -0.0000 0.5702 8.4260 0.8321 0.1118
6 C :pz 0.5753 0.0112 0.0000 -0.0674 -0.0954 0.7749 0.8163
7 C :pz -0.7877 0.5095 0.0000 -0.7318 -0.2892 1.0866 3.7381
8 C :pz 3.5816 -2.2017 -0.0000 3.5205 1.4071 -4.7066 -15.4664
9 C :pz -2.5087 0.1736 -0.0000 0.9112 1.0969 2.2405 0.0519
10 C :dxx 0.0112 0.0195 -0.1999 0.0318 0.0136 -0.1107 0.1047
11 C :dyy 0.0112 0.0195 0.1999 0.0318 0.0136 -0.1107 0.1047
12 C :dzz -0.0190 -0.0628 -0.0000 -0.0720 0.1107 0.1683 -0.2118
13 C :dxx -0.0328 -0.0965 1.0326 -0.0528 -0.4740 0.7057 -0.7275
14 C :dyy -0.0328 -0.0965 -1.0326 -0.0528 -0.4740 0.7057 -0.7275
15 C :dzz 0.1465 0.3337 0.0000 0.4529 -0.9801 -0.7290 0.9575
16 C :dxx 0.2854 0.0604 -0.6519 0.4770 -2.0800 0.0094 -0.2071
17 C :dyy 0.2854 0.0604 0.6519 0.4770 -2.0800 0.0094 -0.2071
18 C :dzz 0.0224 -0.6179 -0.0000 0.5463 -1.3510 1.5754 -1.8343
19 C :fxxz -0.0210 0.0059 -0.0004 -0.0142 -0.0065 0.0322 0.0745
20 C :fyyz -0.0210 0.0059 0.0004 -0.0142 -0.0065 0.0322 0.0745
21 C :fzzz -0.0180 0.0144 -0.0000 -0.0230 -0.0105 0.0236 0.0682
22 C :fxxz -0.3641 0.2321 0.0006 -0.3392 -0.1412 0.5159 1.5991
23 C :fyyz -0.3641 0.2321 -0.0006 -0.3392 -0.1412 0.5159 1.5991
24 C :fzzz -0.3880 0.1640 0.0000 -0.2978 -0.1196 0.5530 1.6518
25 C :g500 0.0058 0.0104 -0.0963 0.0165 -0.0041 -0.0479 0.0474
26 C :g500 0.0116 0.0208 -0.0000 0.0329 -0.0083 -0.0959 0.0947
27 C :g500 -0.0025 -0.0143 -0.0955 -0.0189 0.0356 0.0325 -0.0556
28 C :g500 0.0058 0.0104 0.0963 0.0165 -0.0041 -0.0479 0.0474
29 C :g500 -0.0025 -0.0143 0.0955 -0.0189 0.0356 0.0325 -0.0556
30 C :g500 -0.0100 -0.0312 -0.0000 -0.0313 0.0417 0.0823 -0.1009
31 O :s 0.0224 -0.0773 -0.0000 -0.0859 -0.0520 -0.0524 0.0237
32 O :s 0.0907 -0.0508 -0.0000 -0.1014 -0.0527 -0.1414 0.1388
33 O :s -0.2535 0.8233 -0.0000 0.9747 0.6136 0.5909 -0.1671
34 O :s -0.4517 -0.0131 -0.0000 1.3906 1.0126 1.1325 -0.8264
35 O :s 2.8489 -2.4856 0.0000 -7.8836 -5.5542 -6.5922 4.8803
36 O :pz 0.3436 0.3715 -0.0000 -0.4303 -0.0114 0.2689 -0.2920
37 O :pz -0.1163 -0.5030 0.0000 0.9131 0.1717 -0.2638 0.5104
38 O :pz 0.4839 2.1348 -0.0000 -3.5064 -0.7304 0.9244 -1.9714
39 O :pz -0.5554 -1.6621 -0.0000 3.0418 1.0641 1.1420 -1.5597
40 O :dxx -0.0094 0.0294 -0.0032 0.0337 0.0194 0.0193 -0.0051
41 O :dyy -0.0094 0.0294 0.0032 0.0337 0.0194 0.0193 -0.0051
42 O :dzz -0.0061 0.0284 -0.0000 0.0339 0.0249 0.0232 -0.0164
43 O :dxx -0.0169 0.0625 0.0085 0.0596 0.0447 0.0393 -0.0164
44 O :dyy -0.0169 0.0625 -0.0085 0.0596 0.0447 0.0393 -0.0164
45 O :dzz -0.0227 0.0552 -0.0000 0.0865 0.0359 0.0412 0.0193
46 O :dxx -0.2835 0.5337 -0.0201 0.9921 0.6370 0.6571 -0.3126
47 O :dyy -0.2835 0.5337 0.0201 0.9921 0.6370 0.6571 -0.3126
48 O :dzz -0.2083 0.7166 -0.0000 0.8670 0.5780 0.5520 -0.2650
49 O :fxxz -0.0028 -0.0154 0.0007 0.0153 0.0057 -0.0009 0.0056
50 O :fyyz -0.0028 -0.0154 -0.0007 0.0153 0.0057 -0.0009 0.0056
51 O :fzzz -0.0011 -0.0114 0.0000 0.0124 0.0022 -0.0029 0.0031
52 O :fxxz -0.0429 -0.2364 -0.0016 0.3701 0.0701 -0.1020 0.1792
53 O :fyyz -0.0429 -0.2364 0.0016 0.3701 0.0701 -0.1020 0.1792
54 O :fzzz -0.0578 -0.2502 0.0000 0.3818 0.0850 -0.0925 0.2147
55 O :g500 -0.0030 0.0106 -0.0009 0.0108 0.0063 0.0061 -0.0004
56 O :g500 -0.0061 0.0211 -0.0000 0.0215 0.0126 0.0123 -0.0008
57 O :g500 -0.0061 0.0171 -0.0009 0.0234 0.0158 0.0149 -0.0067
58 O :g500 -0.0030 0.0106 0.0009 0.0108 0.0063 0.0061 -0.0004
59 O :g500 -0.0061 0.0171 0.0009 0.0234 0.0158 0.0149 -0.0067
60 O :g500 -0.0020 0.0071 -0.0000 0.0123 0.0091 0.0090 -0.0096
Orbital 15
13 C :dxx 0.0208
14 C :dyy -0.0208
16 C :dxx 0.0943
17 C :dyy -0.0943
19 C :fxxz 0.0128
20 C :fyyz -0.0128
22 C :fxxz -0.1023
23 C :fyyz 0.1023
40 O :dxx -0.0414
41 O :dyy 0.0414
43 O :dxx 0.1317
44 O :dyy -0.1317
46 O :dxx -0.5107
47 O :dyy 0.5107
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.2144 -0.8123 0.5408 -0.0796 0.0660 1.2304 0.0036
2 C :px -0.0036 -0.0707 -1.0300 -0.1091 -0.0702 2.8788 -0.5314
3 C :px 0.0352 0.3656 4.7510 0.5281 0.3235 -12.1997 2.1257
4 C :px -0.0219 -0.3394 -2.0088 0.2434 -0.6390 1.3189 -0.0225
5 C :dxz -0.0025 0.0058 0.0202 -0.1876 -0.3525 0.0008 0.3767
6 C :dxz -0.0080 -0.0263 -0.0966 0.9524 1.8036 0.0063 -2.2194
7 C :dxz -0.0275 0.0240 0.0477 -0.5738 -1.3807 0.0355 0.9475
8 C :fxxx -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143
9 C :fxyy -0.0005 -0.0032 -0.0262 -0.0030 -0.0017 0.0654 -0.0143
10 C :fxzz -0.0005 -0.0016 -0.0273 -0.0065 0.0012 0.0611 0.0036
11 C :fxxx -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888
12 C :fxyy -0.0035 -0.0413 -0.4865 -0.0619 -0.0268 1.3123 -0.1888
13 C :fxzz -0.0090 -0.0355 -0.4880 -0.0483 -0.0386 1.3235 -0.4042
14 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855
15 C :g500 -0.0001 0.0028 0.0094 -0.0894 -0.1670 -0.0008 0.1855
16 C :g500 -0.0006 0.0027 0.0095 -0.0902 -0.1662 -0.0007 0.1933
17 O :px -0.8976 0.3155 0.0299 0.6332 -0.2287 0.1291 0.1801
18 O :px -0.0060 0.0441 0.0355 -1.1227 0.7374 -0.1063 0.2172
19 O :px 0.0574 -0.1743 -0.1283 4.2971 -2.7972 0.4065 -0.8040
20 O :px -0.0673 0.1333 0.1522 -1.6046 1.6088 -0.2507 -0.4733
21 O :dxz 0.0017 0.0004 -0.0024 -0.0003 0.0067 0.0044 0.0606
22 O :dxz 0.0026 0.0037 0.0074 0.0028 0.0021 -0.0075 -0.1600
23 O :dxz 0.0142 0.0080 -0.0062 -0.0154 0.0001 0.0142 0.9986
24 O :fxxx -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046
25 O :fxyy -0.0004 0.0007 0.0002 -0.0186 0.0119 -0.0009 0.0046
26 O :fxzz -0.0013 0.0010 0.0006 -0.0178 0.0093 -0.0013 0.0020
27 O :fxxx -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960
28 O :fxyy -0.0056 0.0194 0.0128 -0.4757 0.3053 -0.0401 0.0960
29 O :fxzz -0.0097 0.0187 0.0137 -0.4763 0.3129 -0.0387 0.1039
Orbital 8 9 10 11
1 C :px -0.0043 0.0000 -0.0773 1.0319
2 C :px -0.1396 0.0000 -0.0337 -2.5270
3 C :px 0.6510 -0.0000 -0.0388 11.7036
4 C :px -0.0432 -0.0000 -0.3997 -1.3318
5 C :dxz -0.9748 0.0000 -0.5174 -0.0326
6 C :dxz 5.9277 -0.0000 3.1906 0.2270
7 C :dxz -1.0167 -0.0000 -0.8688 -0.0741
8 C :fxxx -0.0042 -0.0228 -0.0012 -0.0965
9 C :fxyy -0.0042 0.0685 -0.0012 -0.0965
10 C :fxzz -0.0034 0.0000 0.0268 -0.0989
11 C :fxxx -0.0716 0.2153 0.0837 -1.6863
12 C :fxyy -0.0716 -0.6460 0.0837 -1.6863
13 C :fxzz -0.0864 0.0000 -0.1596 -1.6930
14 C :g500 -0.5016 0.0001 -0.2636 -0.0176
15 C :g500 -0.5016 -0.0002 -0.2636 -0.0176
16 C :g500 -0.5063 0.0000 -0.2608 -0.0193
17 O :px -0.2698 0.0000 0.5576 0.0412
18 O :px -1.4784 -0.0000 3.4956 0.3095
19 O :px 5.5004 0.0000 -12.8602 -1.1111
20 O :px -0.4256 0.0000 1.7142 0.2033
21 O :dxz 0.0303 0.0000 -0.0013 -0.0069
22 O :dxz -0.0951 -0.0000 -0.0284 0.0332
23 O :dxz 0.3931 -0.0000 -0.2843 -0.0526
24 O :fxxx -0.0229 -0.0007 0.0546 0.0025
25 O :fxyy -0.0229 0.0020 0.0546 0.0025
26 O :fxzz -0.0274 -0.0000 0.0514 0.0047
27 O :fxxx -0.6387 0.0047 1.4651 0.1220
28 O :fxyy -0.6387 -0.0140 1.4651 0.1220
29 O :fxzz -0.5990 -0.0000 1.4946 0.0922
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.2144 -0.8123 0.5408 0.0796 0.0660 1.2304 0.0036
2 C :py -0.0036 -0.0707 -1.0300 0.1091 -0.0702 2.8788 -0.5314
3 C :py 0.0352 0.3656 4.7510 -0.5281 0.3235 -12.1997 2.1257
4 C :py -0.0219 -0.3394 -2.0088 -0.2434 -0.6390 1.3189 -0.0225
5 C :dyz -0.0025 0.0058 0.0202 0.1876 -0.3525 0.0008 0.3767
6 C :dyz -0.0080 -0.0263 -0.0966 -0.9524 1.8036 0.0063 -2.2194
7 C :dyz -0.0275 0.0240 0.0477 0.5738 -1.3807 0.0355 0.9475
8 C :fxxy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143
9 C :fyyy -0.0005 -0.0032 -0.0262 0.0030 -0.0017 0.0654 -0.0143
10 C :fyzz -0.0005 -0.0016 -0.0273 0.0065 0.0012 0.0611 0.0036
11 C :fxxy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888
12 C :fyyy -0.0035 -0.0413 -0.4865 0.0619 -0.0268 1.3123 -0.1888
13 C :fyzz -0.0090 -0.0355 -0.4880 0.0483 -0.0386 1.3235 -0.4042
14 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855
15 C :g500 -0.0001 0.0028 0.0094 0.0894 -0.1670 -0.0008 0.1855
16 C :g500 -0.0006 0.0027 0.0095 0.0902 -0.1662 -0.0007 0.1933
17 O :py -0.8976 0.3155 0.0299 -0.6332 -0.2287 0.1291 0.1801
18 O :py -0.0060 0.0441 0.0355 1.1227 0.7374 -0.1063 0.2172
19 O :py 0.0574 -0.1743 -0.1283 -4.2971 -2.7972 0.4065 -0.8040
20 O :py -0.0673 0.1333 0.1522 1.6046 1.6088 -0.2507 -0.4733
21 O :dyz 0.0017 0.0004 -0.0024 0.0003 0.0067 0.0044 0.0606
22 O :dyz 0.0026 0.0037 0.0074 -0.0028 0.0021 -0.0075 -0.1600
23 O :dyz 0.0142 0.0080 -0.0062 0.0154 0.0001 0.0142 0.9986
24 O :fxxy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046
25 O :fyyy -0.0004 0.0007 0.0002 0.0186 0.0119 -0.0009 0.0046
26 O :fyzz -0.0013 0.0010 0.0006 0.0178 0.0093 -0.0013 0.0020
27 O :fxxy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960
28 O :fyyy -0.0056 0.0194 0.0128 0.4757 0.3053 -0.0401 0.0960
29 O :fyzz -0.0097 0.0187 0.0137 0.4763 0.3129 -0.0387 0.1039
Orbital 8 9 10 11
1 C :py -0.0043 -0.0000 -0.0773 1.0319
2 C :py -0.1396 0.0000 -0.0337 -2.5270
3 C :py 0.6510 0.0000 -0.0388 11.7036
4 C :py -0.0432 0.0000 -0.3997 -1.3318
5 C :dyz -0.9748 -0.0000 -0.5174 -0.0326
6 C :dyz 5.9277 0.0000 3.1906 0.2270
7 C :dyz -1.0167 -0.0000 -0.8688 -0.0741
8 C :fxxy -0.0042 0.0685 -0.0012 -0.0965
9 C :fyyy -0.0042 -0.0228 -0.0012 -0.0965
10 C :fyzz -0.0034 -0.0000 0.0268 -0.0989
11 C :fxxy -0.0716 -0.6460 0.0837 -1.6863
12 C :fyyy -0.0716 0.2153 0.0837 -1.6863
13 C :fyzz -0.0864 0.0000 -0.1596 -1.6930
14 C :g500 -0.5016 -0.0002 -0.2636 -0.0176
15 C :g500 -0.5016 0.0001 -0.2636 -0.0176
16 C :g500 -0.5063 0.0000 -0.2608 -0.0193
17 O :py -0.2698 0.0000 0.5576 0.0412
18 O :py -1.4784 0.0000 3.4956 0.3095
19 O :py 5.5004 0.0000 -12.8602 -1.1111
20 O :py -0.4256 0.0000 1.7142 0.2033
21 O :dyz 0.0303 0.0000 -0.0013 -0.0069
22 O :dyz -0.0951 -0.0000 -0.0284 0.0332
23 O :dyz 0.3931 -0.0000 -0.2843 -0.0526
24 O :fxxy -0.0229 0.0020 0.0546 0.0025
25 O :fyyy -0.0229 -0.0007 0.0546 0.0025
26 O :fyzz -0.0274 -0.0000 0.0514 0.0047
27 O :fxxy -0.6387 -0.0140 1.4651 0.1220
28 O :fyyy -0.6387 0.0047 1.4651 0.1220
29 O :fyzz -0.5990 -0.0000 1.4946 0.0922
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.3998 0.0001 -1.1504 0.1295 0.6861 2.5900 0.2275
2 C :dxy 2.0651 -0.0416 6.9510 -0.7771 -3.1167 -11.7533 -1.0470
3 C :dxy -1.3038 -0.1886 -1.2394 0.2007 0.3543 1.0365 0.1897
4 C :fxyz -0.0008 -0.0255 -0.0099 -0.1042 0.0116 -0.0021 0.0174
5 C :fxyz 0.0012 0.2046 0.1002 1.0266 0.2127 -0.0614 0.0869
6 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137
7 C :g500 -0.1925 0.0024 -0.5922 0.0664 0.3451 1.2342 0.1137
8 C :g500 -0.1910 0.0078 -0.5957 0.0640 0.2370 1.2675 0.0533
9 O :dxy -0.0063 0.0827 0.0001 -0.0167 0.0127 0.0063 0.0093
10 O :dxy 0.0169 -0.2634 0.0063 0.0267 -0.1348 -0.0689 1.0042
11 O :dxy -0.0401 1.0214 0.0659 -0.3779 0.0110 0.0158 -0.7531
12 O :fxyz 0.0013 0.0005 0.0031 0.0093 -0.0888 0.0260 -0.0067
13 O :fxyz -0.0032 -0.0090 -0.0246 -0.0798 0.9838 -0.2963 0.0581
14 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326
15 O :g500 -0.0017 0.0162 -0.0011 -0.0007 0.0039 0.0019 0.0326
16 O :g500 -0.0019 0.0174 0.0001 0.0008 0.0010 -0.0004 0.0357
Orbital 8 9 10
1 C :dxy -0.0000 0.0083 -0.0199
2 C :dxy 0.0000 -0.0305 0.1476
3 C :dxy -0.0000 0.0470 -0.0415
4 C :fxyz -0.0000 0.0758 1.1850
5 C :fxyz 0.0000 0.0317 -0.5803
6 C :g500 -0.2887 -0.1055 -0.0077
7 C :g500 0.2887 -0.1055 -0.0077
8 C :g500 -0.0000 0.6484 -0.0610
9 O :dxy -0.0000 0.0011 -0.0237
10 O :dxy 0.0000 0.1049 0.0430
11 O :dxy 0.0000 -0.1572 0.1126
13 O :fxyz 0.0000 0.2383 -0.1066
16 O :g500 0.0000 0.0276 -0.0265
Total CPU time used in SIRIUS : 3.06 seconds
Total wall time used in SIRIUS : 1.05 seconds
Date and time (Linux) : Sat Jan 25 18:01:03 2020
Host name : nazare021.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6177
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5299
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -112.8548281389562504
Iter. 1: Coupled cluster CC2 energy : -112.8525324706733102
Iter. 2: Coupled cluster CC2 energy : -112.8933095200113570
Iter. 3: Coupled cluster CC2 energy : -112.8951364487748066
Iter. 4: Coupled cluster CC2 energy : -112.7997503646376600
Iter. 5: Coupled cluster CC2 energy : -112.6816176286703950
Iter. 6: Coupled cluster CC2 energy : -112.4153942451301020
Iter. 7: Coupled cluster CC2 energy : -112.7802820661038226
Iter. 8: Coupled cluster CC2 energy : -112.5963761650739627
Iter. 9: Coupled cluster CC2 energy : -112.6745340697952287
Iter. 10: Coupled cluster CC2 energy : -112.7712472473928358
Iter. 11: Coupled cluster CC2 energy : -112.7254459120491106
Iter. 12: Coupled cluster CC2 energy : -112.7048978184520394
Iter. 13: Coupled cluster CC2 energy : -112.7373101241604871
Iter. 14: Coupled cluster CC2 energy : -112.8421221094252758
Iter. 15: Coupled cluster CC2 energy : -112.9036215655839328
Iter. 16: Coupled cluster CC2 energy : -112.8960639490922517
Iter. 17: Coupled cluster CC2 energy : -113.0143144900844590
Iter. 18: Coupled cluster CC2 energy : -112.9500958210405059
Iter. 19: Coupled cluster CC2 energy : -112.9975232225733777
Iter. 20: Coupled cluster CC2 energy : -113.0220028218817134
Iter. 21: Coupled cluster CC2 energy : -113.0869660386655084
Iter. 22: Coupled cluster CC2 energy : -113.0391950091548523
Iter. 23: Coupled cluster CC2 energy : -113.0604916131674855
Iter. 24: Coupled cluster CC2 energy : -113.0590812890532533
Iter. 25: Coupled cluster CC2 energy : -113.0604614534836969
Iter. 26: Coupled cluster CC2 energy : -113.0607715813509060
Iter. 27: Coupled cluster CC2 energy : -113.0610115570784586
Iter. 28: Coupled cluster CC2 energy : -113.0620769993204675
Iter. 29: Coupled cluster CC2 energy : -113.0620009338080081
Iter. 30: Coupled cluster CC2 energy : -113.0620034560401450
Iter. 31: Coupled cluster CC2 energy : -113.0619959798951442
Iter. 32: Coupled cluster CC2 energy : -113.0619991774755420
Iter. 33: Coupled cluster CC2 energy : -113.0619992158544846
Iter. 34: Coupled cluster CC2 energy : -113.0619996161180723
Iter. 35: Coupled cluster CC2 energy : -113.0619998167827305
Iter. 36: Coupled cluster CC2 energy : -113.0619998946266236
Iter. 37: Coupled cluster CC2 energy : -113.0619998812896085
Iter. 38: Coupled cluster CC2 energy : -113.0619999191961256
Iter. 39: Coupled cluster CC2 energy : -113.0619999346814524
Iter. 40: Coupled cluster CC2 energy : -113.0619999518150252
Iter. 41: Coupled cluster CC2 energy : -113.0619999467101451
CC2 energy converged to within 0.10D-07 is -113.061999946710
Final 2-norm of the CC vector function: 2.61816265D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4311366740
Total MP2 energy: -112.8548281390
Total CC2 energy: -113.0619999467
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1747144365 4.7542216578
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.887285510239295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4868 %
Double Excitation Contribution : 28.5132 %
||T1||/||T2|| : 1.5834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.575470 |
| 3 3 | 1 1 | 197 | | 0.575426 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.194006 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.327321 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.193988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9191
Printed all single excitations greater than 0.169100
Printed all double excitations greater than 0.106795
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1434827108 3.9043631712
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.918517235903806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5702 %
Double Excitation Contribution (+/-): 3.4596 % / 0.9702 %
||T1||/||T2|| : 4.6448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.670974 |
| 3 3 | 1 1 | 197 | | 0.670999 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.149842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195520
Printed all double excitations greater than 0.042094
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2284724433 6.2170514366
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.833527503388780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9569 %
Double Excitation Contribution : 14.0431 %
||T1||/||T2|| : 2.4741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.898331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.136157 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.102779 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077626 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.119142 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.160707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.185426
Printed all double excitations greater than 0.074948
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1906636030 5.1882205552
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.871336343744360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1295 %
Double Excitation Contribution (+/-): 1.0774 % / 2.7931 %
||T1||/||T2|| : 4.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.242984 |
| 2 1 | 1 3 | 63 | | 0.919058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.056490 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.073828 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.044951 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.055216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2284724433 6.2170514366
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.833527503388765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9569 %
Double Excitation Contribution : 14.0431 %
||T1||/||T2|| : 2.4741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.898331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.160707 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.119142 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077626 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.136157 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.102779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.185426
Printed all double excitations greater than 0.074948
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1906636030 5.1882205552
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.871336343744346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1295 %
Double Excitation Contribution (+/-): 1.0774 % / 2.7931 %
||T1||/||T2|| : 4.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.242984 |
| 3 1 | 1 3 | 63 | | 0.919058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.055216 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.044951 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.073828 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.056490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1898010328 5.1647488266
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.872198913925459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3316 %
Double Excitation Contribution : 20.6684 %
||T1||/||T2|| : 1.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.614099 |
| 3 2 | 1 1 | 49 | | -0.613968 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.182697 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.182741 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.182697 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.182740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.178137
Printed all double excitations greater than 0.090925
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696526019 4.6164821328
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.892347344801593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4707 %
Double Excitation Contribution (+/-): 0.6589 % / 4.8705 %
||T1||/||T2|| : 4.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.670362 |
| 3 2 | 1 1 | 49 | | 0.670284 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.091152 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.083220 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.083201 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.091177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194392
Printed all double excitations greater than 0.047029
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.0619999467101451
Iter. 1: Coupled cluster CCSD energy : -112.6895546366967835
Iter. 2: Coupled cluster CCSD energy : -112.8851834884816583
Iter. 3: Coupled cluster CCSD energy : -112.9133911083671791
Iter. 4: Coupled cluster CCSD energy : -112.9014155432688113
Iter. 5: Coupled cluster CCSD energy : -112.8895398251521982
Iter. 6: Coupled cluster CCSD energy : -112.8843313895455935
Iter. 7: Coupled cluster CCSD energy : -112.8821542576288550
Iter. 8: Coupled cluster CCSD energy : -112.8817390124537212
Iter. 9: Coupled cluster CCSD energy : -112.8816472499277523
Iter. 10: Coupled cluster CCSD energy : -112.8817321509551022
Iter. 11: Coupled cluster CCSD energy : -112.8816945269002190
Iter. 12: Coupled cluster CCSD energy : -112.8817018408984438
Iter. 13: Coupled cluster CCSD energy : -112.8817241279543140
Iter. 14: Coupled cluster CCSD energy : -112.8817307562427317
Iter. 15: Coupled cluster CCSD energy : -112.8817357164625150
Iter. 16: Coupled cluster CCSD energy : -112.8817376832543999
Iter. 17: Coupled cluster CCSD energy : -112.8817374531618327
Iter. 18: Coupled cluster CCSD energy : -112.8817376044089116
Iter. 19: Coupled cluster CCSD energy : -112.8817374788335997
Iter. 20: Coupled cluster CCSD energy : -112.8817375008181330
Iter. 21: Coupled cluster CCSD energy : -112.8817374956820174
CCSD energy converged to within 0.10D-07 is -112.881737495682
Final 2-norm of the CC vector function: 1.64012805D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4311366740
Total RSTAR energy: -113.0619999467
Total CCSD energy: -112.8817374957
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 1 roots.
Vector nr. 1 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 0.1605319568 4.3682967549
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.721205538866457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2356 %
Double Excitation Contribution : 10.7644 %
||T1||/||T2|| : 2.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.352037 |
| 2 2 | 1 1 | 166 | | 0.594329 |
| 3 3 | 1 1 | 197 | | 0.593940 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.131238 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.153744 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.131152 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.066249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.188929
Printed all double excitations greater than 0.065618
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 1 roots.
Vector nr. 2 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 0.0419479167 1.1414608777
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.839789578998051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3440 %
Double Excitation Contribution (+/-): 1.3204 % / 1.3357 %
||T1||/||T2|| : 6.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.678768 |
| 3 3 | 1 1 | 197 | | 0.678782 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.041660 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.047475 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.041660 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.047476 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032595
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Vector nr. 3 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 0.1240189678 3.3747277834
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.757718527833717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1761 %
Double Excitation Contribution : 9.8239 %
||T1||/||T2|| : 3.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.923517 |
| 2 1 | 2 3 | 64 | | -0.203963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081815 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.101002 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.072352 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.170881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.189922
Printed all double excitations greater than 0.062686
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Vector nr. 4 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 0.0889738736 2.4211022602
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.792763622043140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9583 %
Double Excitation Contribution (+/-): 0.3163 % / 1.7253 %
||T1||/||T2|| : 6.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.945619 |
| 2 1 | 2 3 | 64 | | -0.214137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051081 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.063500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028577
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Vector nr. 5 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 0.1240189678 3.3747277834
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.757718527833703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1761 %
Double Excitation Contribution : 9.8239 %
||T1||/||T2|| : 3.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.923517 |
| 3 1 | 2 3 | 64 | | -0.203963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.081815 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.170881 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.072352 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.101002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.189922
Printed all double excitations greater than 0.062686
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Vector nr. 6 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 0.0889738736 2.4211022602
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.792763622043140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9583 %
Double Excitation Contribution (+/-): 0.3163 % / 1.7253 %
||T1||/||T2|| : 6.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.945619 |
| 3 1 | 2 3 | 64 | | -0.214137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.063500 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.051081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028577
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 1 roots.
Vector nr. 7 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 0.0781345620 2.1261495870
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.803602933668884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6701 %
Double Excitation Contribution : 12.3299 %
||T1||/||T2|| : 2.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.649525 |
| 3 2 | 1 1 | 49 | | -0.649388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.090518 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.090537 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.126792 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.126824 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.126794 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.126825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.187265
Printed all double excitations greater than 0.070228
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 1 roots.
Vector nr. 8 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 0.0629509491 1.7129824624
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.818786546579020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7964 %
Double Excitation Contribution (+/-): 0.4792 % / 2.7244 %
||T1||/||T2|| : 5.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.682282 |
| 3 2 | 1 1 | 49 | | 0.682205 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.051898 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.051904 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.058419 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.046984 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046977 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.058428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196770
Printed all double excitations greater than 0.035797
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -112.8817374956820174
Iter. 1: Coupled cluster CC3 energy : -112.9636607197561204
Iter. 2: Coupled cluster CC3 energy : -112.9575931159394742
Iter. 3: Coupled cluster CC3 energy : -112.9914871115397546
Iter. 4: Coupled cluster CC3 energy : -113.0144836749222890
Iter. 5: Coupled cluster CC3 energy : -113.0101509100630182
Iter. 6: Coupled cluster CC3 energy : -113.0114133456270764
Iter. 7: Coupled cluster CC3 energy : -113.0112553895625069
Iter. 8: Coupled cluster CC3 energy : -113.0112665310341100
Iter. 9: Coupled cluster CC3 energy : -113.0112762246023692
Iter. 10: Coupled cluster CC3 energy : -113.0112496914482563
Iter. 11: Coupled cluster CC3 energy : -113.0112439060008853
Iter. 12: Coupled cluster CC3 energy : -113.0112329057667182
Iter. 13: Coupled cluster CC3 energy : -113.0112214066642622
Iter. 14: Coupled cluster CC3 energy : -113.0112170713262572
Iter. 15: Coupled cluster CC3 energy : -113.0112167946683286
Iter. 16: Coupled cluster CC3 energy : -113.0112167997817920
CC3 energy converged to within 0.10D-07 is -113.011216799782
Final 2-norm of the CC vector function: 1.01896804D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4311366740
Total RSTAR energy: -112.8817374957
Total CC3 energy: -113.0112167998
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 1 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
1 2.11764825D-01 1.91952417D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.21176483
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.01919524
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.93491496D-01 4.56850156D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.19349150
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.04568502
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.84968946D-01 5.43998965D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18496895
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05439990
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.83191191D-01 5.43286637D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18319119
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05432866
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82966306D-01 5.32651673D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18296631
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05326517
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82832165D-01 5.38239077D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18283217
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05382391
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82805808D-01 5.38800018D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18280581
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05388000
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82760843D-01 5.36036315D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18276084
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05360363
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82882245D-01 5.35046782D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18288224
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05350468
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82978769D-01 5.34032566D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18297877
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05340326
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82993525D-01 5.34250696D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18299353
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05342507
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82935112D-01 5.32494888D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18293511
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05324949
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.82989006D-01 5.33351189D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18298901
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05333512
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.83155879D-01 5.33765789D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18315588
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05337658
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.83150728D-01 5.33997264D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18315073
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05339973
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.83194958D-01 5.33650626D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18319496
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05336506
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.83166712D-01 5.34010020D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18316671
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.05340100
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.160532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475821410 4.0159143400
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.863634658829255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7650 %
Double Excitation Contribution : 24.2350 %
||T1||/||T2|| : 1.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.602393 |
| 3 3 | 1 1 | 197 | | -0.602408 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.269593 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.139360 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.269612 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.139368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.174086
Printed all double excitations greater than 0.098458
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148114 4.030394
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148091 4.029773
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.863125354156935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2207 %
Double Excitation Contribution : 23.7793 %
||T1||/||T2|| : 1.7903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.604292 |
| 3 3 | 1 1 | 197 | | -0.604289 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.266059 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.137882 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.266070 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.137888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.174609
Printed all double excitations greater than 0.097528
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 1 roots.
Vector nr. 2 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= 0.041948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1127830254 3.0689822364
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.898433774386433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7771 %
Double Excitation Contribution (+/-): 2.6748 % / 1.5481 %
||T1||/||T2|| : 4.7624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.665730 |
| 3 3 | 1 1 | 197 | | 0.665735 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.049791 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.049792 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.127261 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.045554 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.045554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041099
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113313 3.083392
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113319 3.083563
Converged root to diff. -0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.897897933308428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1024 %
Double Excitation Contribution (+/-): 3.3639 % / 1.5337 %
||T1||/||T2|| : 4.4066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.662915 |
| 3 3 | 1 1 | 197 | | 0.662918 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.049506 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.049506 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.148296 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.050393 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.050393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044261
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Vector nr. 3 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= 0.124019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1663221125 4.5258549066
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.844894687256001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8216 %
Double Excitation Contribution : 11.1784 %
||T1||/||T2|| : 2.8188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.923252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079500 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085311 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077777 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.130041 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.089943 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.100799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.188490
Printed all double excitations greater than 0.066868
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165522 4.504086
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165538 4.504511
Converged root to diff. -0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.845679074930828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6232 %
Double Excitation Contribution : 11.3768 %
||T1||/||T2|| : 2.7910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.922268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.081134 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084982 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077771 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.132260 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.091867 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.101910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.188280
Printed all double excitations greater than 0.067459
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Vector nr. 4 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= 0.088974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298440298 3.5332357821
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.881372769986555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3964 %
Double Excitation Contribution (+/-): 0.9929 % / 2.6107 %
||T1||/||T2|| : 5.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.246240 |
| 2 1 | 1 3 | 63 | | 0.929268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.058535 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.074998 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.058901 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.041079 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.055724 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037966
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128928 3.508300
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128944 3.508741
Converged root to diff. -0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.882272922813854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2972 %
Double Excitation Contribution (+/-): 1.0237 % / 2.6792 %
||T1||/||T2|| : 5.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.249183 |
| 2 1 | 1 3 | 63 | | 0.928231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.059687 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.076461 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.059940 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.041964 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.056733 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196262
Printed all double excitations greater than 0.038485
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Vector nr. 5 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= 0.124019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1663221125 4.5258549066
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.844894687256016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8216 %
Double Excitation Contribution : 11.1784 %
||T1||/||T2|| : 2.8188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.923252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.089943 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085311 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.130041 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077777 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.079500 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.100799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.188490
Printed all double excitations greater than 0.066868
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165522 4.504086
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165538 4.504511
Converged root to diff. -0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.845679074930842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6232 %
Double Excitation Contribution : 11.3768 %
||T1||/||T2|| : 2.7910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.922268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.091867 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.084982 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.132260 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.077771 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.081134 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.101910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.188280
Printed all double excitations greater than 0.067459
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Vector nr. 6 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= 0.088974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298440298 3.5332357821
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.881372769986569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3964 %
Double Excitation Contribution (+/-): 0.9929 % / 2.6107 %
||T1||/||T2|| : 5.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.246240 |
| 3 1 | 1 3 | 63 | | 0.929268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.041079 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.074998 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.058901 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038524 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.058535 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.055724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037966
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128928 3.508300
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128944 3.508741
Converged root to diff. -0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.882272922813868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2972 %
Double Excitation Contribution (+/-): 1.0237 % / 2.6792 %
||T1||/||T2|| : 5.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.249183 |
| 3 1 | 1 3 | 63 | | 0.928231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.041964 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.076461 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.059940 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039803 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.059687 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.056733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196262
Printed all double excitations greater than 0.038485
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 1 roots.
Vector nr. 7 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= 0.078135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1490067865 4.0546809173
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.862210013282109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4302 %
Double Excitation Contribution : 26.5698 %
||T1||/||T2|| : 1.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.593722 |
| 3 2 | 1 1 | 49 | | -0.593603 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.214751 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.214799 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.214752 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.214800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.171383
Printed all double excitations greater than 0.103092
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147270 4.007416
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147321 4.008807
Converged root to diff. -0.000051 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.863895866996501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1572 %
Double Excitation Contribution : 29.8428 %
||T1||/||T2|| : 1.5333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.579985 |
| 3 2 | 1 1 | 49 | | -0.579872 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.231699 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.231749 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.231700 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.231750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.167520
Printed all double excitations greater than 0.109257
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 1 roots.
Vector nr. 8 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= 0.062951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1365960273 3.7169669796
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.874620772512387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5583 %
Double Excitation Contribution (+/-): 0.3642 % / 6.0776 %
||T1||/||T2|| : 3.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.670318 |
| 3 2 | 1 1 | 49 | | 0.670258 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.107208 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.083444 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.083435 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.107219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.193451
Printed all double excitations greater than 0.050761
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136112 3.703787
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136119 3.703983
Converged root to diff. -0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.875097909796452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3721 %
Double Excitation Contribution (+/-): 0.3549 % / 7.2730 %
||T1||/||T2|| : 3.4799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.665712 |
| 3 2 | 1 1 | 49 | | 0.665661 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.119765 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.096552 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.096544 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.119776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.192221
Printed all double excitations greater than 0.055237
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4311366740
Total MP2 energy: -112.8548281390
Total CC2 energy: -113.0619999467
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1747144 | 4.75422 | 38345.386 | 71.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1434827 | 3.90436 | 31490.815 | 95.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2284724 | 6.21705 | 50143.905 | 85.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1906636 | 5.18822 | 41845.824 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2284724 | 6.21705 | 50143.905 | 85.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1906636 | 5.18822 | 41845.824 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1898010 | 5.16475 | 41656.511 | 79.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1696526 | 4.61648 | 37234.442 | 94.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8872855102
1 ^3A1 -112.9185172359
1 ^1B1 -112.8335275034
1 ^3B1 -112.8713363437
1 ^1B2 -112.8335275034
1 ^3B2 -112.8713363437
1 ^1A2 -112.8721989139
1 ^3A2 -112.8923473448
Total SCF energy: -112.4311366740
Total RSTAR energy: -113.0619999467
Total CCSD energy: -112.8817374957
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1605320 | 4.36830 | 35232.692 | 89.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0419479 | 1.14146 | 9206.503 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1240190 | 3.37473 | 27219.017 | 90.18 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0889739 | 2.42110 | 19527.508 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1240190 | 3.37473 | 27219.017 | 90.18 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0889739 | 2.42110 | 19527.508 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.0781346 | 2.12615 | 17148.554 | 87.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.0629509 | 1.71298 | 13816.136 | 96.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7212055389
1 ^3A1 -112.8397895790
1 ^1B1 -112.7577185278
1 ^3B1 -112.7927636220
1 ^1B2 -112.7577185278
1 ^3B2 -112.7927636220
1 ^1A2 -112.8036029337
1 ^3A2 -112.8187865466
Total SCF energy: -112.4311366740
Total RSTAR energy: -112.8817374957
Total CC3 energy: -113.0112167998
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1480914 | 4.02977 | 32502.315 | 76.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1133189 | 3.08356 | 24870.616 | 95.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1655377 | 4.50451 | 36331.331 | 88.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1289439 | 3.50874 | 28299.910 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1655377 | 4.50451 | 36331.331 | 88.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1289439 | 3.50874 | 28299.910 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1473209 | 4.00881 | 32333.207 | 70.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1361189 | 3.70398 | 29874.643 | 92.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8631253542
1 ^3A1 -112.8978979333
1 ^1B1 -112.8456790749
1 ^3B1 -112.8822729228
1 ^1B2 -112.8456790749
1 ^3B2 -112.8822729228
1 ^1A2 -112.8638958670
1 ^3A2 -112.8750979098
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 16904.780 4244.137
Date and time (Linux) : Sat Jan 25 19:11:47 2020
Host name : nazare021.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 41 minutes 53 seconds
Total wall time used in DALTON: 1 hour 10 minutes 46 seconds
Date and time (Linux) : Sat Jan 25 19:11:47 2020
Host name : nazare021.cluster
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