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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : 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 3.500
*******************************************************************
*********** 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 1.50027246 Isotope 1
6 : 0.00000000 0.00000000 -1.99972754 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 -1.9997275398
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5002724602
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 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 23.519191 0.000000 1.000000 0.000000
IC 23.519191 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21487.94 MHz ( 0.716761 cm-1)
@ Nuclear repulsion energy : 13.714285714286 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 0.00381444 0.00969535 0.03234019
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11672852 ( 24.0% )
HERMIT - Megabytes written: 133.661
Time used in TWOINT is 4.32 seconds
Total CPU time used in HERMIT: 4.63 seconds
Total wall time used in HERMIT: 1.18 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
-20.681282 -11.338857 -1.328178 -0.793745 -0.550570
-0.312269
Huckel EWMO eigenvalues for symmetry : 2
-0.635675 -0.387425
Huckel EWMO eigenvalues for symmetry : 3
-0.635675 -0.387425
**********************************************************************
*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 -112.023349942 2.54D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.987707
@ MULPOP C 1.27; O -1.27;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.143025895 4.89D+00 8.80D-01 5 1 1 0
Virial theorem: -V/T = 2.025148
@ MULPOP C -1.29; O 1.29;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.296795444 1.21D+00 -1.15D+00 5 1 1 0
Virial theorem: -V/T = 2.016576
@ MULPOP C -0.02; O 0.02;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.384026829 1.43D-01 -8.72D-02 5 1 1 0
Virial theorem: -V/T = 2.008819
@ MULPOP C 0.40; O -0.40;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.390696480 1.26D-01 -6.67D-03 5 1 1 0
Virial theorem: -V/T = 2.007985
@ MULPOP C 0.48; O -0.48;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.394491659 1.10D-01 -3.80D-03 5 1 1 0
Virial theorem: -V/T = 2.007945
@ MULPOP C 0.47; O -0.47;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.409543148 8.04D-02 -1.51D-02 5 1 1 0
Virial theorem: -V/T = 2.006616
@ MULPOP C 0.40; O -0.40;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -112.409935543 5.27D-02 -3.92D-04 5 1 1 0
Virial theorem: -V/T = 2.006373
@ MULPOP C 0.45; O -0.45;
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 9 -112.410569592 4.86D-02 -6.34D-04 5 1 1 0
Virial theorem: -V/T = 2.005292
@ MULPOP C 0.39; O -0.39;
9 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 10 -112.411058318 2.13D-03 -4.89D-04 5 1 1 0
Virial theorem: -V/T = 2.005702
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 11 -112.411059301 1.66D-03 -9.83D-07 5 1 1 0
Virial theorem: -V/T = 2.005695
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 12 -112.411059625 6.41D-04 -3.24D-07 5 1 1 0
Virial theorem: -V/T = 2.005688
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 13 -112.411059700 1.78D-04 -7.54D-08 5 1 1 0
Virial theorem: -V/T = 2.005682
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 14 -112.411059707 2.02D-05 -6.86D-09 5 1 1 0
Virial theorem: -V/T = 2.005684
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 15 -112.411059707 6.06D-07 -8.32D-11 5 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -112.411059707310 6.06D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.61232126 -11.52187566 -1.20670572 -0.81051470 -0.46803373
0.12070529 0.17949455 0.27955486 0.48380938 0.53886834
0.70738131 0.78157477 0.84130006 1.11323650 1.28246958
1.56496095 1.67280231 1.85241801 1.88048294 1.88949496
2.03546161 2.18486761 2.37128101 3.09352473 3.49974288
2 B1 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273
0.94679541 1.42435248 1.71279979 1.95831512 2.05052455
2.22590552 2.28674663 3.52639622 3.56310988 3.93607087
4.14322981 4.41684488 4.95381631 5.46236509 5.97233607
6.12266879
3 B2 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273
0.94679541 1.42435248 1.71279979 1.95831512 2.05052455
2.22590552 2.28674663 3.52639622 3.56310988 3.93607087
4.14322981 4.41684488 4.95381631 5.46236509 5.97233607
6.12266879
4 A2 0.53886983 1.28247082 1.67280228 1.88949390 3.49974317
3.72843347 4.19042465 4.95489413 5.08991095 6.15682963
7.30755681 9.37790635 9.40743133 11.53797266 12.18928305
21.35257588
E(LUMO) : -0.02447298 au (symmetry 3)
- E(HOMO) : -0.46803373 au (symmetry 1)
------------------------------------------
gap : 0.44356075 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 9.71D-01
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.937 1.019
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.411059707310
@ Nuclear repulsion: 13.714285714286
@ Electronic energy: -126.125345421596
@ Final gradient norm: 0.000000606489
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 -0.0025 0.0039 -0.0022 -0.0012 -0.0129
2 C :s 0.0001 0.0054 0.1826 -0.9815 -0.1091 0.3338 0.2421
3 C :s 0.0002 0.0065 -0.0086 -0.0111 0.0105 0.2230 1.3094
4 C :s -0.0007 -0.0158 0.0071 -0.0397 0.0014 0.0396 0.2300
5 C :s 0.0001 -0.0056 -0.0101 0.1032 -0.1013 -0.4839 -5.9823
6 C :pz 0.0000 0.0111 0.1005 0.0675 0.8264 0.5140 -0.2638
7 C :pz 0.0004 -0.0062 0.0057 -0.0062 -0.0094 0.1366 0.1730
8 C :pz -0.0016 -0.0067 -0.0296 0.0008 0.0127 -0.6285 -0.8391
9 C :pz 0.0000 -0.0027 -0.0122 0.0023 -0.0541 0.8093 0.0317
10 C :dxx -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227
11 C :dyy -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227
12 C :dzz 0.0001 -0.0014 0.0008 -0.0041 -0.0006 0.0020 -0.0184
13 C :dxx 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797
14 C :dyy 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797
15 C :dzz -0.0005 0.0067 0.0061 0.0082 0.0220 -0.0131 0.2740
16 C :dxx -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187
17 C :dyy -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187
18 C :dzz -0.0002 0.0014 0.0013 -0.0082 0.0169 0.1855 0.9132
22 C :fxxz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828
23 C :fyyz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828
24 C :fzzz 0.0001 0.0005 0.0042 -0.0013 -0.0027 0.0706 0.0838
26 C :g500 -0.0000 -0.0006 0.0009 -0.0019 0.0006 -0.0049 -0.0121
27 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106
29 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106
31 O :s 1.0016 -0.0000 -0.0064 -0.0002 -0.0026 -0.0031 0.0043
32 O :s 0.0053 0.0001 0.9240 0.2464 -0.1719 -0.1935 0.1375
33 O :s 0.0004 -0.0002 0.0055 0.0047 0.0065 0.0312 -0.0440
34 O :s -0.0034 0.0000 -0.0107 -0.0014 0.0054 0.1652 -0.1554
35 O :s -0.0020 0.0003 0.0049 0.0357 -0.1368 -0.8940 0.8574
36 O :pz -0.0074 0.0002 -0.0120 0.1589 -0.4682 0.6447 -0.1206
37 O :pz 0.0047 -0.0011 0.0027 -0.0034 -0.0026 0.1201 -0.1358
38 O :pz 0.0020 0.0024 -0.0157 -0.0004 0.0339 -0.4830 0.5416
39 O :pz 0.0015 0.0000 0.0006 -0.0055 -0.0300 0.6024 -0.3705
46 O :dxx 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685
47 O :dyy 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685
48 O :dzz 0.0006 -0.0005 0.0024 -0.0066 0.0228 0.0397 -0.0541
52 O :fxxz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561
53 O :fyyz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561
54 O :fzzz 0.0000 -0.0002 0.0009 0.0013 -0.0070 0.0573 -0.0622
Orbital 8 9 10 11 12 13 14
1 C :s -0.0023 -0.0078 0.0000 0.0287 0.0591 0.0206 0.0263
2 C :s 0.1327 -0.0271 0.0000 0.2847 0.8147 0.2722 0.2519
3 C :s 0.2097 -0.0574 -0.0000 -0.8211 -3.1232 -1.0788 -1.1311
4 C :s 0.4764 0.6336 0.0000 0.7041 2.5247 1.9029 1.5144
5 C :s -2.3389 -0.5751 -0.0000 -0.1553 8.3915 -0.9409 0.2064
6 C :pz 0.5279 -0.0115 0.0000 0.0651 -0.1068 -0.7348 0.8678
7 C :pz -0.8173 -0.4683 0.0000 0.7005 -0.3245 -1.0571 3.5899
8 C :pz 3.7377 1.9727 -0.0000 -3.3257 1.5295 4.6164 -14.8690
9 C :pz -2.5238 -0.2291 -0.0000 -0.7579 1.0734 -2.2573 0.1534
10 C :dxx 0.0110 -0.0231 0.2002 -0.0313 0.0137 0.1125 0.0978
11 C :dyy 0.0110 -0.0231 -0.2002 -0.0313 0.0137 0.1125 0.0978
12 C :dzz -0.0172 0.0657 -0.0000 0.0843 0.1063 -0.1715 -0.2009
13 C :dxx -0.0310 0.1206 -1.0349 0.0396 -0.4716 -0.7132 -0.6829
14 C :dyy -0.0310 0.1206 1.0349 0.0396 -0.4716 -0.7132 -0.6829
15 C :dzz 0.1384 -0.3412 0.0000 -0.5380 -0.9508 0.7436 0.9035
16 C :dxx 0.2903 -0.0494 0.6527 -0.5385 -2.0673 0.0146 -0.1985
17 C :dyy 0.2903 -0.0494 -0.6527 -0.5385 -2.0673 0.0146 -0.1985
18 C :dzz 0.0579 0.5749 -0.0000 -0.5271 -1.3611 -1.5554 -1.6854
19 C :fxxz -0.0220 -0.0050 0.0004 0.0125 -0.0066 -0.0317 0.0734
20 C :fyyz -0.0220 -0.0050 -0.0004 0.0125 -0.0066 -0.0317 0.0734
21 C :fzzz -0.0191 -0.0131 -0.0000 0.0220 -0.0109 -0.0231 0.0667
22 C :fxxz -0.3794 -0.2122 -0.0008 0.3261 -0.1564 -0.5022 1.5469
23 C :fyyz -0.3794 -0.2122 0.0008 0.3261 -0.1564 -0.5022 1.5469
24 C :fzzz -0.3996 -0.1553 0.0000 0.2886 -0.1371 -0.5363 1.5957
25 C :g500 0.0057 -0.0118 0.0965 -0.0169 -0.0038 0.0487 0.0443
26 C :g500 0.0113 -0.0236 0.0000 -0.0338 -0.0077 0.0974 0.0887
27 C :g500 -0.0021 0.0147 0.0956 0.0233 0.0344 -0.0336 -0.0531
28 C :g500 0.0057 -0.0118 -0.0965 -0.0169 -0.0038 0.0487 0.0443
29 C :g500 -0.0021 0.0147 -0.0956 0.0233 0.0344 -0.0336 -0.0531
30 C :g500 -0.0087 0.0317 -0.0000 0.0385 0.0388 -0.0833 -0.0962
31 O :s 0.0208 0.0831 -0.0000 0.0768 -0.0525 0.0552 0.0242
32 O :s 0.1075 0.0607 -0.0000 0.0834 -0.0495 0.1431 0.1523
33 O :s -0.2347 -0.8793 -0.0000 -0.8848 0.6115 -0.6144 -0.1687
34 O :s -0.4359 -0.0127 -0.0000 -1.2443 1.0362 -1.1961 -0.7483
35 O :s 2.7004 2.9246 0.0000 6.9661 -5.5197 6.6896 4.2637
36 O :pz 0.3062 -0.3786 -0.0000 0.4684 -0.0545 -0.2367 -0.2781
37 O :pz -0.1438 0.5217 0.0000 -0.9771 0.2454 0.1951 0.4870
38 O :pz 0.5915 -2.1650 -0.0000 3.7204 -1.0052 -0.6677 -1.9362
39 O :pz -0.5828 1.5115 -0.0000 -2.8989 1.1769 -1.2596 -1.3685
40 O :dxx -0.0086 -0.0315 0.0031 -0.0304 0.0195 -0.0203 -0.0051
41 O :dyy -0.0086 -0.0315 -0.0031 -0.0304 0.0195 -0.0203 -0.0051
42 O :dzz -0.0056 -0.0312 -0.0000 -0.0298 0.0249 -0.0242 -0.0150
43 O :dxx -0.0155 -0.0659 -0.0085 -0.0532 0.0447 -0.0409 -0.0160
44 O :dyy -0.0155 -0.0659 0.0085 -0.0532 0.0447 -0.0409 -0.0160
45 O :dzz -0.0215 -0.0587 -0.0000 -0.0824 0.0350 -0.0426 0.0145
46 O :dxx -0.2664 -0.5821 0.0198 -0.8963 0.6399 -0.6873 -0.2962
47 O :dyy -0.2664 -0.5821 -0.0198 -0.8963 0.6399 -0.6873 -0.2962
48 O :dzz -0.2032 -0.7342 -0.0000 -0.7945 0.5913 -0.5866 -0.2419
49 O :fxxz -0.0032 0.0144 -0.0006 -0.0155 0.0065 0.0002 0.0066
50 O :fyyz -0.0032 0.0144 0.0006 -0.0155 0.0065 0.0002 0.0066
51 O :fzzz -0.0015 0.0111 0.0000 -0.0128 0.0032 0.0020 0.0032
52 O :fxxz -0.0542 0.2390 0.0015 -0.3934 0.0984 0.0768 0.1781
53 O :fyyz -0.0542 0.2390 -0.0015 -0.3934 0.0984 0.0768 0.1781
54 O :fzzz -0.0681 0.2485 0.0000 -0.4035 0.1119 0.0675 0.2114
55 O :g500 -0.0028 -0.0112 0.0008 -0.0099 0.0062 -0.0063 -0.0007
56 O :g500 -0.0055 -0.0223 -0.0000 -0.0197 0.0125 -0.0127 -0.0015
57 O :g500 -0.0059 -0.0194 0.0009 -0.0206 0.0157 -0.0154 -0.0044
58 O :g500 -0.0028 -0.0112 -0.0008 -0.0099 0.0062 -0.0063 -0.0007
59 O :g500 -0.0059 -0.0194 -0.0009 -0.0206 0.0157 -0.0154 -0.0044
60 O :g500 -0.0019 -0.0082 -0.0000 -0.0107 0.0091 -0.0095 -0.0086
Orbital 15
13 C :dxx 0.0525
14 C :dyy -0.0525
16 C :dxx 0.0815
17 C :dyy -0.0815
19 C :fxxz 0.0126
20 C :fyyz -0.0126
22 C :fxxz -0.0990
23 C :fyyz 0.0990
40 O :dxx -0.0417
41 O :dyy 0.0417
43 O :dxx 0.1330
44 O :dyy -0.1330
46 O :dxx -0.5126
47 O :dyy 0.5126
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.1801 -0.8101 0.5456 -0.0650 0.0715 -1.2301 0.0194
2 C :px -0.0035 -0.0745 -1.0340 -0.0961 -0.0628 -2.8780 0.5348
3 C :px 0.0342 0.3848 4.7685 0.4648 0.2933 12.1932 -2.1352
4 C :px -0.0226 -0.3495 -2.0054 0.2220 -0.6108 -1.3188 0.0347
5 C :dxz -0.0024 0.0058 0.0203 -0.1970 -0.3446 -0.0064 -0.3452
6 C :dxz -0.0056 -0.0277 -0.0985 1.0009 1.7622 0.0243 2.0136
7 C :dxz -0.0255 0.0219 0.0490 -0.6112 -1.3375 -0.0522 -0.8778
8 C :fxxx -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147
9 C :fxyy -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147
10 C :fxzz -0.0004 -0.0018 -0.0275 -0.0057 0.0010 -0.0611 -0.0052
11 C :fxxx -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887
12 C :fxyy -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887
13 C :fxzz -0.0086 -0.0376 -0.4896 -0.0419 -0.0333 -1.3222 0.4172
14 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695
15 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695
16 C :g500 -0.0007 0.0027 0.0096 -0.0947 -0.1620 -0.0021 -0.1750
17 O :px -0.9136 0.2811 0.0353 0.6193 -0.2581 -0.1245 -0.1714
18 O :px -0.0070 0.0398 0.0312 -1.0923 0.7851 0.0927 -0.2048
19 O :px 0.0614 -0.1564 -0.1119 4.1827 -2.9777 -0.3531 0.7600
20 O :px -0.0683 0.1197 0.1470 -1.5505 1.6218 0.2483 0.4246
21 O :dxz 0.0015 0.0003 -0.0023 -0.0004 0.0069 -0.0046 -0.0620
22 O :dxz 0.0022 0.0037 0.0079 0.0044 0.0003 0.0084 0.1690
23 O :dxz 0.0123 0.0077 -0.0068 -0.0159 0.0109 -0.0206 -0.9956
24 O :fxxx -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044
25 O :fxyy -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044
26 O :fxzz -0.0014 0.0009 0.0006 -0.0175 0.0100 0.0013 -0.0021
27 O :fxxx -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912
28 O :fxyy -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912
29 O :fxzz -0.0101 0.0167 0.0110 -0.4628 0.3337 0.0313 -0.0962
Orbital 8 9 10 11
1 C :px -0.0091 0.0778 0.0000 1.0288
2 C :px -0.1153 0.0389 -0.0000 -2.4919
3 C :px 0.5391 0.0034 0.0000 11.5703
4 C :px -0.0375 0.3854 0.0000 -1.3209
5 C :dxz -0.9923 0.5140 0.0000 -0.0422
6 C :dxz 6.0297 -3.1637 -0.0000 0.2794
7 C :dxz -1.0473 0.8540 0.0000 -0.1066
8 C :fxxx -0.0030 0.0012 0.0153 -0.0965
9 C :fxyy -0.0030 0.0012 -0.0458 -0.0965
10 C :fxzz -0.0042 -0.0235 -0.0000 -0.0947
11 C :fxxx -0.0634 -0.0758 0.1901 -1.6601
12 C :fxyy -0.0634 -0.0758 -0.5702 -1.6601
13 C :fxzz -0.0524 0.1500 -0.0000 -1.7185
14 C :g500 -0.5101 0.2620 0.0214 -0.0223
15 C :g500 -0.5101 0.2620 -0.0641 -0.0223
16 C :g500 -0.5158 0.2588 0.0000 -0.0238
17 O :px -0.2596 -0.5579 -0.0000 0.0240
18 O :px -1.4267 -3.5235 0.0000 0.1908
19 O :px 5.3162 12.9581 -0.0000 -0.6761
20 O :px -0.3948 -1.7018 -0.0000 0.1796
21 O :dxz 0.0270 0.0036 -0.0000 -0.0079
22 O :dxz -0.0818 0.0189 0.0000 0.0319
23 O :dxz 0.3482 0.2928 0.0000 -0.0828
24 O :fxxx -0.0223 -0.0546 -0.0033 0.0007
25 O :fxyy -0.0223 -0.0546 0.0098 0.0007
26 O :fxzz -0.0271 -0.0526 0.0000 0.0039
27 O :fxxx -0.6189 -1.4769 -0.0437 0.0745
28 O :fxyy -0.6189 -1.4769 0.1310 0.0745
29 O :fxzz -0.5752 -1.4997 0.0000 0.0352
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.1801 -0.8101 0.5456 0.0650 0.0715 -1.2301 0.0194
2 C :py -0.0035 -0.0745 -1.0340 0.0961 -0.0628 -2.8780 0.5348
3 C :py 0.0342 0.3848 4.7685 -0.4648 0.2933 12.1932 -2.1352
4 C :py -0.0226 -0.3495 -2.0054 -0.2220 -0.6108 -1.3188 0.0347
5 C :dyz -0.0024 0.0058 0.0203 0.1970 -0.3446 -0.0064 -0.3452
6 C :dyz -0.0056 -0.0277 -0.0985 -1.0009 1.7622 0.0243 2.0136
7 C :dyz -0.0255 0.0219 0.0490 0.6112 -1.3375 -0.0522 -0.8778
8 C :fxxy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147
9 C :fyyy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147
10 C :fyzz -0.0004 -0.0018 -0.0275 0.0057 0.0010 -0.0611 -0.0052
11 C :fxxy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887
12 C :fyyy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887
13 C :fyzz -0.0086 -0.0376 -0.4896 0.0419 -0.0333 -1.3222 0.4172
14 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695
15 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695
16 C :g500 -0.0007 0.0027 0.0096 0.0947 -0.1620 -0.0021 -0.1750
17 O :py -0.9136 0.2811 0.0353 -0.6193 -0.2581 -0.1245 -0.1714
18 O :py -0.0070 0.0398 0.0312 1.0923 0.7851 0.0927 -0.2048
19 O :py 0.0614 -0.1564 -0.1119 -4.1827 -2.9777 -0.3531 0.7600
20 O :py -0.0683 0.1197 0.1470 1.5505 1.6218 0.2483 0.4246
21 O :dyz 0.0015 0.0003 -0.0023 0.0004 0.0069 -0.0046 -0.0620
22 O :dyz 0.0022 0.0037 0.0079 -0.0044 0.0003 0.0084 0.1690
23 O :dyz 0.0123 0.0077 -0.0068 0.0159 0.0109 -0.0206 -0.9956
24 O :fxxy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044
25 O :fyyy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044
26 O :fyzz -0.0014 0.0009 0.0006 0.0175 0.0100 0.0013 -0.0021
27 O :fxxy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912
28 O :fyyy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912
29 O :fyzz -0.0101 0.0167 0.0110 0.4628 0.3337 0.0313 -0.0962
Orbital 8 9 10 11
1 C :py -0.0091 0.0778 0.0000 1.0288
2 C :py -0.1153 0.0389 -0.0000 -2.4919
3 C :py 0.5391 0.0034 0.0000 11.5703
4 C :py -0.0375 0.3854 0.0000 -1.3209
5 C :dyz -0.9923 0.5140 0.0000 -0.0422
6 C :dyz 6.0297 -3.1637 -0.0000 0.2794
7 C :dyz -1.0473 0.8540 0.0000 -0.1066
8 C :fxxy -0.0030 0.0012 -0.0458 -0.0965
9 C :fyyy -0.0030 0.0012 0.0153 -0.0965
10 C :fyzz -0.0042 -0.0235 -0.0000 -0.0947
11 C :fxxy -0.0634 -0.0758 -0.5702 -1.6601
12 C :fyyy -0.0634 -0.0758 0.1901 -1.6601
13 C :fyzz -0.0524 0.1500 -0.0000 -1.7185
14 C :g500 -0.5101 0.2620 -0.0641 -0.0223
15 C :g500 -0.5101 0.2620 0.0214 -0.0223
16 C :g500 -0.5158 0.2588 0.0000 -0.0238
17 O :py -0.2596 -0.5579 -0.0000 0.0240
18 O :py -1.4267 -3.5235 0.0000 0.1908
19 O :py 5.3162 12.9581 -0.0000 -0.6761
20 O :py -0.3948 -1.7018 -0.0000 0.1796
21 O :dyz 0.0270 0.0036 -0.0000 -0.0079
22 O :dyz -0.0818 0.0189 -0.0000 0.0319
23 O :dyz 0.3482 0.2928 0.0000 -0.0828
24 O :fxxy -0.0223 -0.0546 0.0098 0.0007
25 O :fyyy -0.0223 -0.0546 -0.0033 0.0007
26 O :fyzz -0.0271 -0.0526 0.0000 0.0039
27 O :fxxy -0.6189 -1.4769 0.1310 0.0745
28 O :fyyy -0.6189 -1.4769 -0.0437 0.0745
29 O :fyzz -0.5752 -1.4997 0.0000 0.0352
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.3992 0.0119 -1.1524 0.1243 -0.6098 2.6091 0.2171
2 C :dxy 2.0635 -0.1116 6.9584 -0.7473 2.7903 -11.8399 -1.0029
3 C :dxy -1.3047 -0.1608 -1.2404 0.1871 -0.3258 1.0479 0.1790
4 C :fxyz -0.0010 -0.0254 -0.0103 -0.1050 -0.0156 -0.0026 0.0191
5 C :fxyz 0.0022 0.1995 0.1015 1.0263 -0.1933 -0.0472 0.0789
6 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092
7 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092
8 C :g500 -0.1905 0.0143 -0.5968 0.0620 -0.2105 1.2682 0.0480
9 O :dxy -0.0062 0.0834 0.0012 -0.0158 -0.0113 0.0068 0.0080
10 O :dxy 0.0179 -0.2662 0.0017 0.0238 0.1168 -0.0735 1.0100
11 O :dxy -0.0391 1.0247 0.0776 -0.3511 -0.0093 0.0121 -0.7483
12 O :fxyz 0.0011 0.0007 0.0029 0.0097 0.0906 0.0223 -0.0061
13 O :fxyz -0.0030 -0.0091 -0.0218 -0.0792 -0.9988 -0.2559 0.0483
14 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319
15 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319
16 O :g500 -0.0018 0.0178 0.0006 0.0009 -0.0009 -0.0010 0.0350
Orbital 8 9 10
1 C :dxy 0.0000 0.0227 -0.0220
2 C :dxy 0.0000 -0.0908 0.1535
3 C :dxy 0.0000 0.0457 -0.0381
4 C :fxyz 0.0000 0.0634 1.1843
5 C :fxyz -0.0000 0.0229 -0.5728
6 C :g500 -0.2887 -0.0994 -0.0097
7 C :g500 0.2887 -0.0994 -0.0097
8 C :g500 -0.0000 0.6560 -0.0529
9 O :dxy 0.0000 0.0043 -0.0225
10 O :dxy 0.0000 0.0941 0.0371
11 O :dxy -0.0000 -0.1448 0.1028
13 O :fxyz 0.0000 0.2026 -0.0971
16 O :g500 -0.0000 0.0238 -0.0250
Total CPU time used in SIRIUS : 3.03 seconds
Total wall time used in SIRIUS : 1.04 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 -20.6123
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5219
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 : -112.8132650645030139
Iter. 1: Coupled cluster CC2 energy : -112.8130752445400162
Iter. 2: Coupled cluster CC2 energy : -112.8492849381847662
Iter. 3: Coupled cluster CC2 energy : -112.8339211462290876
Iter. 4: Coupled cluster CC2 energy : -112.7096264620354020
Iter. 5: Coupled cluster CC2 energy : -112.6490604654396464
Iter. 6: Coupled cluster CC2 energy : -112.6573728642475203
Iter. 7: Coupled cluster CC2 energy : -112.6918991896134656
Iter. 8: Coupled cluster CC2 energy : -112.7081452087259379
Iter. 9: Coupled cluster CC2 energy : -112.7664987275053647
Iter. 10: Coupled cluster CC2 energy : -112.7548706878109925
Iter. 11: Coupled cluster CC2 energy : -112.7748421153578988
Iter. 12: Coupled cluster CC2 energy : -112.7551926868640493
Iter. 13: Coupled cluster CC2 energy : -112.7316009923273583
Iter. 14: Coupled cluster CC2 energy : -112.5437137275815189
Iter. 15: Coupled cluster CC2 energy : -112.7427107067500742
Iter. 16: Coupled cluster CC2 energy : -112.7939196150853434
Iter. 17: Coupled cluster CC2 energy : -112.8617742691482846
Iter. 18: Coupled cluster CC2 energy : -112.8445315196819365
Iter. 19: Coupled cluster CC2 energy : -112.8829830403005303
Iter. 20: Coupled cluster CC2 energy : -112.8268720237191900
Iter. 21: Coupled cluster CC2 energy : -112.6994028913119621
Iter. 22: Coupled cluster CC2 energy : -112.7130506704376955
Iter. 23: Coupled cluster CC2 energy : -112.6227585187303930
Iter. 24: Coupled cluster CC2 energy : -112.9355245505299479
Iter. 25: Coupled cluster CC2 energy : -113.0186173420416083
Iter. 26: Coupled cluster CC2 energy : -112.9542485088563808
Iter. 27: Coupled cluster CC2 energy : -113.0074930451611408
Iter. 28: Coupled cluster CC2 energy : -113.0211172080138766
Iter. 29: Coupled cluster CC2 energy : -113.0501786671391073
Iter. 30: Coupled cluster CC2 energy : -113.0588117274941879
Iter. 31: Coupled cluster CC2 energy : -113.0682743118673272
Iter. 32: Coupled cluster CC2 energy : -113.0668021211012757
Iter. 33: Coupled cluster CC2 energy : -113.0668729046728203
Iter. 34: Coupled cluster CC2 energy : -113.0668641909691559
Iter. 35: Coupled cluster CC2 energy : -113.0668828338712188
Iter. 36: Coupled cluster CC2 energy : -113.0668846917945274
Iter. 37: Coupled cluster CC2 energy : -113.0668967267518781
Iter. 38: Coupled cluster CC2 energy : -113.0668991090973918
Iter. 39: Coupled cluster CC2 energy : -113.0669082625778969
Iter. 40: Coupled cluster CC2 energy : -113.0669114959578962
Iter. 41: Coupled cluster CC2 energy : -113.0669095621297089
Iter. 42: Coupled cluster CC2 energy : -113.0669106838798115
Iter. 43: Coupled cluster CC2 energy : -113.0669105649091932
Iter. 44: Coupled cluster CC2 energy : -113.0669104569043242
Iter. 45: Coupled cluster CC2 energy : -113.0669105725618380
Iter. 46: Coupled cluster CC2 energy : -113.0669106473058605
Iter. 47: Coupled cluster CC2 energy : -113.0669106644489545
Iter. 48: Coupled cluster CC2 energy : -113.0669106638915196
CC2 energy converged to within 0.10D-07 is -113.066910663892
Final 2-norm of the CC vector function: 4.73425321D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4110597073
Total MP2 energy: -112.8132650645
Total CC2 energy: -113.0669106639
+--------------------------------------------+
! 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.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1688620112 4.5949690654
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.898048652685290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3951 %
Double Excitation Contribution : 34.6049 %
||T1||/||T2|| : 1.3747
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 | | 0.552435 |
| 3 3 | 1 1 | 197 | | 0.552455 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.213072 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.360074 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.213079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9115
Printed all single excitations greater than 0.161734
Printed all double excitations greater than 0.117652
--------------------------
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.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1454481554 3.9578456385
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.921462508516441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3802 %
Double Excitation Contribution (+/-): 4.5349 % / 1.0848 %
||T1||/||T2|| : 4.0981
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 | | 0.665401 |
| 3 3 | 1 1 | 197 | | 0.665355 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.172799 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.050251 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.050257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.194299
Printed all double excitations greater than 0.047412
*******************************************************************************
--------------------------
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 0.2357421565 6.4148703944
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.831168507413551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4433 %
Double Excitation Contribution : 16.5567 %
||T1||/||T2|| : 2.2450
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 | | 0.880546 |
| 2 1 | 2 3 | 64 | | -0.186078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.143822 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.110747 |
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.083582 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.132816 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.169097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.182695
Printed all double excitations greater than 0.081380
*******************************************************************************
--------------------------
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 0.1974606037 5.3731763541
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.869450060175382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2429 %
Double Excitation Contribution (+/-): 1.2953 % / 3.4618 %
||T1||/||T2|| : 4.4745
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 | | 0.233712 |
| 2 1 | 1 3 | 63 | | 0.910047 |
| 2 1 | 2 3 | 64 | | -0.200574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.060832 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.079313 |
| 2 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | -0.043981 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.051842 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.059275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043621
*******************************************************************************
--------------------------
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 0.2357421565 6.4148703944
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.831168507413551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4433 %
Double Excitation Contribution : 16.5567 %
||T1||/||T2|| : 2.2450
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 | | 0.880546 |
| 3 1 | 2 3 | 64 | | -0.186078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.169097 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.132816 |
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.083582 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.143822 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.110747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.182695
Printed all double excitations greater than 0.081380
*******************************************************************************
--------------------------
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 0.1974606037 5.3731763541
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.869450060175382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2429 %
Double Excitation Contribution (+/-): 1.2953 % / 3.4618 %
||T1||/||T2|| : 4.4745
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 | | 0.233712 |
| 3 1 | 1 3 | 63 | | 0.910047 |
| 3 1 | 2 3 | 64 | | -0.200574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.059275 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051842 |
| 3 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | -0.043981 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.079313 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.060832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195185
Printed all double excitations greater than 0.043621
*******************************************************************************
--------------------------
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
1 1.98961835D-01 3.10750336D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.19896183
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00310750
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1909076138 5.1948604284
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.876003050066430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4534 %
Double Excitation Contribution : 25.5466 %
||T1||/||T2|| : 1.7072
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 | | 0.593634 |
| 3 2 | 1 1 | 49 | | -0.593535 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.204891 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.204926 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.204890 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.204925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.172573
Printed all double excitations greater than 0.101087
*******************************************************************************
--------------------------
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 0.1713399939 4.6623984045
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.895570669992381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9481 %
Double Excitation Contribution (+/-): 0.7482 % / 6.3037 %
||T1||/||T2|| : 3.6305
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 | | 0.663741 |
| 3 2 | 1 1 | 49 | | 0.663625 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.104764 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.095813 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.095782 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.104801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.192819
Printed all double excitations greater than 0.053111
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 : -113.0669106638915196
Iter. 1: Coupled cluster CCSD energy : -112.6632155027751452
Iter. 2: Coupled cluster CCSD energy : -112.8887351678314417
Iter. 3: Coupled cluster CCSD energy : -112.9082983224907650
Iter. 4: Coupled cluster CCSD energy : -112.8914624002075158
Iter. 5: Coupled cluster CCSD energy : -112.8755012870760623
Iter. 6: Coupled cluster CCSD energy : -112.8677115860387516
Iter. 7: Coupled cluster CCSD energy : -112.8644553584799013
Iter. 8: Coupled cluster CCSD energy : -112.8635767239410086
Iter. 9: Coupled cluster CCSD energy : -112.8634601105961934
Iter. 10: Coupled cluster CCSD energy : -112.8635546081921603
Iter. 11: Coupled cluster CCSD energy : -112.8635038559810937
Iter. 12: Coupled cluster CCSD energy : -112.8635200202071331
Iter. 13: Coupled cluster CCSD energy : -112.8635398069394142
Iter. 14: Coupled cluster CCSD energy : -112.8635634674973147
Iter. 15: Coupled cluster CCSD energy : -112.8635739206805653
Iter. 16: Coupled cluster CCSD energy : -112.8635783656026064
Iter. 17: Coupled cluster CCSD energy : -112.8635775534298205
Iter. 18: Coupled cluster CCSD energy : -112.8635781239366054
Iter. 19: Coupled cluster CCSD energy : -112.8635780852127226
Iter. 20: Coupled cluster CCSD energy : -112.8635781415935639
Iter. 21: Coupled cluster CCSD energy : -112.8635782557895197
Iter. 22: Coupled cluster CCSD energy : -112.8635783262539150
Iter. 23: Coupled cluster CCSD energy : -112.8635783492383808
Iter. 24: Coupled cluster CCSD energy : -112.8635783504493020
CCSD energy converged to within 0.10D-07 is -112.863578350449
Final 2-norm of the CC vector function: 6.84347267D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4110597073
Total RSTAR energy: -113.0669106639
Total CCSD energy: -112.8635783504
+--------------------------------------------+
! 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 0.1451929839 3.9509020695
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.718385366549427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1900 %
Double Excitation Contribution : 11.8100 %
||T1||/||T2|| : 2.7326
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 | | -0.335386 |
| 2 2 | 1 1 | 166 | | 0.598396 |
| 3 3 | 1 1 | 197 | | 0.598512 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.134042 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.163193 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.134068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.187819
Printed all double excitations greater than 0.068731
--------------------------
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 0.0348027084 0.9470298702
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.828775642034643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8958 %
Double Excitation Contribution (+/-): 1.4971 % / 1.6071 %
||T1||/||T2|| : 5.5870
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 | | 0.676151 |
| 3 3 | 1 1 | 197 | | 0.676124 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.048259 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.057293 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.048258 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.057291 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.078155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035238
*******************************************************************************
--------------------------
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 0.1139429263 3.1005447456
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.749635424149048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1611 %
Double Excitation Contribution : 10.8389 %
||T1||/||T2|| : 2.8681
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 | | 0.916115 |
| 2 1 | 2 3 | 64 | | -0.211744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.091106 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.110658 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.072170 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.184740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.188850
Printed all double excitations greater than 0.065845
*******************************************************************************
--------------------------
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 0.0797080820 2.1689672452
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.783870268404513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7459 %
Double Excitation Contribution (+/-): 0.3571 % / 1.8970 %
||T1||/||T2|| : 6.5851
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 | | 0.940252 |
| 2 1 | 2 3 | 64 | | -0.222292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.033431 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058542 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.067810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030027
*******************************************************************************
--------------------------
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 0.1139429263 3.1005447456
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.749635424149034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1611 %
Double Excitation Contribution : 10.8389 %
||T1||/||T2|| : 2.8681
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 | | 0.916115 |
| 3 1 | 2 3 | 64 | | -0.211744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.091106 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.184740 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.072170 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.110658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.188850
Printed all double excitations greater than 0.065845
*******************************************************************************
--------------------------
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 0.0797080820 2.1689672452
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.783870268404499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7459 %
Double Excitation Contribution (+/-): 0.3571 % / 1.8970 %
||T1||/||T2|| : 6.5851
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 | | 0.940252 |
| 3 1 | 2 3 | 64 | | -0.222292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.067810 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.058542 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.033431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030027
*******************************************************************************
--------------------------
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 0.0683704501 1.8604545863
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.795207900348601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4821 %
Double Excitation Contribution : 13.5179 %
||T1||/||T2|| : 2.5293
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 | | 0.644492 |
| 3 2 | 1 1 | 49 | | -0.644388 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.109436 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.109454 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.127746 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.127770 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.127747 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.127771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.185991
Printed all double excitations greater than 0.073533
*******************************************************************************
--------------------------
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 0.0545121020 1.4833497506
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.809066248485109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3254 %
Double Excitation Contribution (+/-): 0.5854 % / 3.0892 %
||T1||/||T2|| : 5.1199
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 | | 0.680161 |
| 3 2 | 1 1 | 49 | | 0.680039 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.039218 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.062659 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.039224 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.062670 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059344 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.048078 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.048068 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.059358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038339
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 : -112.8635783504493020
Iter. 1: Coupled cluster CC3 energy : -112.9404590472664722
Iter. 2: Coupled cluster CC3 energy : -112.9357211594294057
Iter. 3: Coupled cluster CC3 energy : -112.9791297815126825
Iter. 4: Coupled cluster CC3 energy : -113.0120743056378956
Iter. 5: Coupled cluster CC3 energy : -113.0032199193458808
Iter. 6: Coupled cluster CC3 energy : -113.0060260943259465
Iter. 7: Coupled cluster CC3 energy : -113.0047374066114827
Iter. 8: Coupled cluster CC3 energy : -113.0048740605492696
Iter. 9: Coupled cluster CC3 energy : -113.0048416697601823
Iter. 10: Coupled cluster CC3 energy : -113.0048174094220599
Iter. 11: Coupled cluster CC3 energy : -113.0047847672879016
Iter. 12: Coupled cluster CC3 energy : -113.0047599452944525
Iter. 13: Coupled cluster CC3 energy : -113.0047289987268613
Iter. 14: Coupled cluster CC3 energy : -113.0047157551054511
Iter. 15: Coupled cluster CC3 energy : -113.0047140254120848
Iter. 16: Coupled cluster CC3 energy : -113.0047154830473204
Iter. 17: Coupled cluster CC3 energy : -113.0047152959096763
Iter. 18: Coupled cluster CC3 energy : -113.0047153346715305
Iter. 19: Coupled cluster CC3 energy : -113.0047152931594638
Iter. 20: Coupled cluster CC3 energy : -113.0047153060532992
Iter. 21: Coupled cluster CC3 energy : -113.0047153292199198
Iter. 22: Coupled cluster CC3 energy : -113.0047153566902693
Iter. 23: Coupled cluster CC3 energy : -113.0047153670629143
Iter. 24: Coupled cluster CC3 energy : -113.0047153755015898
CC3 energy converged to within 0.10D-07 is -113.004715375502
Final 2-norm of the CC vector function: 2.43055497D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4110597073
Total RSTAR energy: -112.8635783504
Total CC3 energy: -113.0047153755
+--------------------------------------------+
! 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 1.75478123D-01 4.39334908D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.17547812
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.04393349
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.59425372D-01 6.03043213D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15942537
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06030432
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.53825143D-01 6.15790276D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15382514
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06157903
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52358673D-01 6.85753272D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15235867
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06857533
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52662173D-01 6.72967187D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15266217
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06729672
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52483537D-01 6.70732904D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15248354
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06707329
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52558918D-01 6.70051098D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15255892
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06700511
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52743650D-01 6.70436184D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15274365
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06704362
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52839480D-01 6.66860531D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15283948
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06668605
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52864163D-01 6.66085821D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15286416
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06660858
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52850247D-01 6.65974955D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15285025
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06659750
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52989974D-01 6.66091898D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15298997
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06660919
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52980358D-01 6.65885492D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15298036
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06658855
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.53465805D-01 6.60794440D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15346580
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06607944
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.53444715D-01 6.62167510D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15344472
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06621675
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.53242544D-01 6.63660632D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15324254
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06636606
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.53245566D-01 6.63749428D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15324557
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06637494
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52713952D-01 6.63456658D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15271395
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06634567
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52885470D-01 6.62112314D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15288547
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06621123
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
1 1.52752608D-01 6.63893593D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15275261
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.06638936
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.145193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1445856529 3.9343757529
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.860129722581277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2836 %
Double Excitation Contribution : 29.7164 %
||T1||/||T2|| : 1.5379
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 | | 0.579036 |
| 3 3 | 1 1 | 197 | | -0.579039 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.300783 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.160350 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.300812 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.160363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.167671
Printed all double excitations greater than 0.109026
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144620 3.935304
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.860095608311767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3138 %
Double Excitation Contribution : 29.6862 %
||T1||/||T2|| : 1.5390
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 | | 0.579173 |
| 3 3 | 1 1 | 197 | | -0.579162 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.300587 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.160258 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.300612 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.160269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.167707
Printed all double excitations greater than 0.108970
--------------------------
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= 0.034803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1103700513 3.0033218698
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.894345324251489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9216 %
Double Excitation Contribution (+/-): 3.0062 % / 2.0722 %
||T1||/||T2|| : 4.3233
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 | | 0.244027 |
| 2 2 | 1 1 | 166 | | 0.647660 |
| 3 3 | 1 1 | 197 | | 0.647654 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.066252 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.066252 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.137201 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.052748 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.052748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045071
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111062 3.022152
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111066 3.022259
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.893649382338850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8739 %
Double Excitation Contribution (+/-): 4.0675 % / 2.0586 %
||T1||/||T2|| : 3.9145
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 | | 0.251605 |
| 2 2 | 1 1 | 166 | | 0.641868 |
| 3 3 | 1 1 | 197 | | 0.641867 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.066237 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.066237 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.166847 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.059382 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.059382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193777
Printed all double excitations greater than 0.049502
*******************************************************************************
--------------------------
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= 0.113943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1580661399 4.3011984629
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.846649235621825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3795 %
Double Excitation Contribution : 12.6205 %
||T1||/||T2|| : 2.6313
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 | | 0.915171 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.082619 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109700 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.076595 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.111902 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.089427 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.122113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.186954
Printed all double excitations greater than 0.071051
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156944 4.270650
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156973 4.271465
Converged root to diff. -0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.847741923869677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1567 %
Double Excitation Contribution : 12.8433 %
||T1||/||T2|| : 2.6050
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 | | 0.914113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.084364 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109649 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.076465 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.112954 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.091547 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.124008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.186716
Printed all double excitations greater than 0.071675
*******************************************************************************
--------------------------
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= 0.079708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1240890758 3.3766355188
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.880626299668080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4708 %
Double Excitation Contribution (+/-): 1.5207 % / 3.0086 %
||T1||/||T2|| : 4.5912
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 | | 0.235224 |
| 2 1 | 1 3 | 63 | | 0.925931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.065986 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.081839 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.085617 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.059443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042564
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122873 3.343545
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122900 3.344292
Converged root to diff. -0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.881814897648624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3114 %
Double Excitation Contribution (+/-): 1.5851 % / 3.1036 %
||T1||/||T2|| : 4.5087
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 | | 0.238599 |
| 2 1 | 1 3 | 63 | | 0.924633 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.067477 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.083734 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.087740 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.060756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043306
*******************************************************************************
--------------------------
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= 0.113943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1580661399 4.3011984629
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.846649235621840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3795 %
Double Excitation Contribution : 12.6205 %
||T1||/||T2|| : 2.6313
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 | | 0.915171 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.089427 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109700 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.111902 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.076595 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.082619 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.122113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.186954
Printed all double excitations greater than 0.071051
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156944 4.270650
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156973 4.271465
Converged root to diff. -0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.847741923869705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1567 %
Double Excitation Contribution : 12.8433 %
||T1||/||T2|| : 2.6050
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 | | 0.914113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.091547 |
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109649 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.112954 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.076465 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.084364 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.124008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.186716
Printed all double excitations greater than 0.071675
*******************************************************************************
--------------------------
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= 0.079708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1240890758 3.3766355188
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.880626299668094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4708 %
Double Excitation Contribution (+/-): 1.5207 % / 3.0086 %
||T1||/||T2|| : 4.5912
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 | | 0.235224 |
| 3 1 | 1 3 | 63 | | 0.925931 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.081839 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.085617 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.065986 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.059443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042564
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122873 3.343545
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122900 3.344292
Converged root to diff. -0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.881814897648638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3114 %
Double Excitation Contribution (+/-): 1.5851 % / 3.1036 %
||T1||/||T2|| : 4.5087
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 | | 0.238599 |
| 3 1 | 1 3 | 63 | | 0.924633 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.083734 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.087740 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.067477 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.060756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043306
*******************************************************************************
--------------------------
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= 0.068370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1470861218 4.0024169722
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.857629253701788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8359 %
Double Excitation Contribution : 32.1641 %
||T1||/||T2|| : 1.4523
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 | | 0.569666 |
| 3 2 | 1 1 | 49 | | -0.569577 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.237158 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.237202 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.237161 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.237200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.164725
Printed all double excitations greater than 0.113427
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144899 3.942914
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144973 3.944903
Converged root to diff. -0.000073 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.859742851502176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.7908 %
Double Excitation Contribution : 37.2092 %
||T1||/||T2|| : 1.2990
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 | | 0.547544 |
| 3 2 | 1 1 | 49 | | -0.547458 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.261080 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.261128 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.261084 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.261125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.158481
Printed all double excitations greater than 0.121999
*******************************************************************************
--------------------------
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= 0.054512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1362711600 3.7081268927
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.868444215456037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0117 %
Double Excitation Contribution (+/-): 0.3968 % / 7.5915 %
||T1||/||T2|| : 3.3939
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 | | 0.664010 |
| 3 2 | 1 1 | 49 | | 0.663917 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.119326 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.094459 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.094443 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.119346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191845
Printed all double excitations greater than 0.056527
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135903 3.698102
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135903 3.698114
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.868812180764110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9007 %
Double Excitation Contribution (+/-): 0.3749 % / 9.7244 %
||T1||/||T2|| : 2.9836
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 | | 0.655798 |
| 3 2 | 1 1 | 49 | | 0.655719 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.138727 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.115267 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.115251 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.138746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.189632
Printed all double excitations greater than 0.063559
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4110597073
Total MP2 energy: -112.8132650645
Total CC2 energy: -113.0669106639
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1688620 | 4.59497 | 37060.927 | 65.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1454482 | 3.95785 | 31922.180 | 94.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2357422 | 6.41487 | 51739.422 | 83.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1974606 | 5.37318 | 43337.593 | 95.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2357422 | 6.41487 | 51739.422 | 83.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1974606 | 5.37318 | 43337.593 | 95.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1909076 | 5.19486 | 41899.378 | 74.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1713400 | 4.66240 | 37604.782 | 92.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8980486527
1 ^3A1 -112.9214625085
1 ^1B1 -112.8311685074
1 ^3B1 -112.8694500602
1 ^1B2 -112.8311685074
1 ^3B2 -112.8694500602
1 ^1A2 -112.8760030501
1 ^3A2 -112.8955706700
Total SCF energy: -112.4110597073
Total RSTAR energy: -113.0669106639
Total CCSD energy: -112.8635783504
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1451930 | 3.95090 | 31866.176 | 88.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0348027 | 0.94703 | 7638.312 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1139429 | 3.10054 | 25007.582 | 89.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0797081 | 2.16897 | 17493.902 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1139429 | 3.10054 | 25007.582 | 89.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0797081 | 2.16897 | 17493.902 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.0683705 | 1.86045 | 15005.579 | 86.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.0545121 | 1.48335 | 11964.023 | 96.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7183853665
1 ^3A1 -112.8287756420
1 ^1B1 -112.7496354241
1 ^3B1 -112.7838702684
1 ^1B2 -112.7496354241
1 ^3B2 -112.7838702684
1 ^1A2 -112.7952079003
1 ^3A2 -112.8090662485
Total SCF energy: -112.4110597073
Total RSTAR energy: -112.8635783504
Total CC3 energy: -113.0047153755
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1446198 | 3.93530 | 31740.370 | 70.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1110660 | 3.02226 | 24376.168 | 93.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1569735 | 4.27146 | 34451.690 | 87.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1229005 | 3.34429 | 26973.537 | 95.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1569735 | 4.27146 | 34451.690 | 87.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1229005 | 3.34429 | 26973.537 | 95.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1449725 | 3.94490 | 31817.791 | 62.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1359032 | 3.69811 | 29827.303 | 89.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8600956083
1 ^3A1 -112.8936493823
1 ^1B1 -112.8477419239
1 ^3B1 -112.8818148976
1 ^1B2 -112.8477419239
1 ^3B2 -112.8818148976
1 ^1A2 -112.8597428515
1 ^3A2 -112.8688121808
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 17700.002 4438.661
Date and time (Linux) : Sat Jan 25 19:15:02 2020
Host name : nazare021.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 55 minutes 8 seconds
Total wall time used in DALTON: 1 hour 14 minutes 1 second
Date and time (Linux) : Sat Jan 25 19:15:02 2020
Host name : nazare021.cluster
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