loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9aa3b73aa9
BSE-PES/Data/diatomics/CO/QZ/co_co-28.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

9121 lines
368 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 14:08:04 2020
Host name : nazare066.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 1.20021797 Isotope 1
6 : 0.00000000 0.00000000 -1.59978203 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 -1.5997820318
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.052282 0.000000 1.000000 0.000000
IC 15.052282 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33574.91 MHz ( 1.119938 cm-1)
@ Nuclear repulsion energy : 17.142857142857 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 0.00305155 0.00775628 0.02587215
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.34 seconds
Total CPU time used in HERMIT: 4.65 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.682295 -11.340570 -1.431530 -0.805597 -0.509604
-0.235305
Huckel EWMO eigenvalues for symmetry : 2
-0.663801 -0.359299
Huckel EWMO eigenvalues for symmetry : 3
-0.663801 -0.359299
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:08:05 2020
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.22 seconds
WALL time used in FORMSUP is 0.63 seconds
@ 1 -112.397564521 2.06D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.000048
@ MULPOP C 0.80; O -0.80;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.510365821 1.41D+00 -1.13D-01 5 1 1 0
Virial theorem: -V/T = 2.018864
@ MULPOP C 0.02; O -0.02;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.601730444 2.57D-01 -9.14D-02 5 1 1 0
Virial theorem: -V/T = 2.006370
@ MULPOP C 0.43; O -0.43;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.605433952 8.45D-02 -3.70D-03 5 1 1 0
Virial theorem: -V/T = 2.008475
@ MULPOP C 0.42; O -0.42;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.606430479 3.60D-02 -9.97D-04 5 1 1 0
Virial theorem: -V/T = 2.008519
@ MULPOP C 0.41; O -0.41;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.606823574 2.02D-02 -3.93D-04 5 1 1 0
Virial theorem: -V/T = 2.008445
@ MULPOP C 0.42; O -0.42;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.606926541 2.30D-03 -1.03D-04 5 1 1 0
Virial theorem: -V/T = 2.008454
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 8 -112.606927892 3.73D-04 -1.35D-06 5 1 1 0
Virial theorem: -V/T = 2.008450
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 9 -112.606927919 3.71D-05 -2.78D-08 5 1 1 0
Virial theorem: -V/T = 2.008448
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 10 -112.606927920 4.66D-06 -1.50D-10 5 1 1 0
Virial theorem: -V/T = 2.008448
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 11 -112.606927920 6.86D-07 -1.31D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.606927919589 6.86D-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 -20.65424169 -11.49281704 -1.32148737 -0.79581421 -0.55119433
0.18730054 0.19355279 0.39683720 0.45936649 0.54966857
0.70871900 0.78948072 0.87933354 1.21329617 1.27393222
1.54747963 1.69155678 1.85949118 1.98953459 2.00235866
2.09219609 2.46133984 2.52079715 3.45300286 3.57229842
2 B1 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597
0.96540075 1.52015584 1.79196833 1.83703255 1.98315832
2.25164258 2.55510088 3.43410919 3.87084164 3.92847668
4.14670409 4.69527776 5.04985968 6.12219771 6.14244924
6.28269798
3 B2 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597
0.96540075 1.52015584 1.79196833 1.83703255 1.98315832
2.25164258 2.55510088 3.43410919 3.87084164 3.92847668
4.14670409 4.69527776 5.04985968 6.12219771 6.14244924
6.28269798
4 A2 0.54966857 1.27393222 1.69155678 2.00235866 3.57229842
3.78254537 4.19283307 4.99904215 5.40801422 6.23003709
7.34462271 9.33059306 9.58687351 11.65820000 12.13650534
21.43967642
E(LUMO) : 0.02373687 au (symmetry 2)
- E(HOMO) : -0.52156168 au (symmetry 2)
------------------------------------------
gap : 0.54529855 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.545 0.962
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.606927919589
@ Nuclear repulsion: 17.142857142857
@ Electronic energy: -129.749785062446
@ Final gradient norm: 0.000000686035
Date and time (Linux) : Wed Jan 22 14:08:06 2020
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0000 1.0022 -0.0051 -0.0035 0.0012 -0.0121 0.0018
2 C :s -0.0000 0.0065 0.3043 0.8518 0.3704 0.3444 0.1262
3 C :s 0.0008 0.0058 0.0064 0.0215 -0.0340 1.3361 -0.4105
4 C :s -0.0028 -0.0146 -0.0438 -0.0031 0.0861 0.1169 0.4121
5 C :s -0.0000 -0.0057 -0.0513 -0.1177 0.1724 -5.6451 3.1041
6 C :pz 0.0002 0.0178 0.1838 -0.0187 -0.7009 -0.0949 0.2513
7 C :pz -0.0000 -0.0098 0.0035 0.0041 0.0032 0.2608 0.1459
8 C :pz -0.0017 -0.0103 -0.0645 -0.0228 0.0812 -1.2780 -0.3543
9 C :pz -0.0001 -0.0043 -0.0358 -0.0201 0.1055 0.5147 2.1489
10 C :dxx -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010
11 C :dyy -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010
12 C :dzz 0.0003 -0.0016 0.0033 0.0043 -0.0009 -0.0147 0.0162
13 C :dxx 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328
14 C :dyy 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328
15 C :dzz -0.0015 0.0076 0.0082 -0.0068 -0.0266 0.2402 -0.1710
16 C :dxx 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931
17 C :dyy 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931
18 C :dzz -0.0003 0.0015 0.0035 0.0059 -0.0112 0.9216 0.0786
22 C :fxxz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700
23 C :fyyz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700
24 C :fzzz -0.0001 0.0008 0.0051 0.0010 -0.0022 0.1246 0.1170
26 C :g500 -0.0001 -0.0005 0.0002 0.0010 0.0012 -0.0152 -0.0043
30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 -0.0034 0.0137
31 O :s 1.0017 -0.0001 -0.0081 -0.0003 0.0019 0.0019 -0.0282
32 O :s 0.0060 0.0003 0.8622 -0.3862 0.1085 0.0326 -0.3793
33 O :s 0.0003 -0.0002 0.0055 -0.0061 0.0017 -0.0379 0.3431
34 O :s -0.0027 -0.0006 -0.0108 -0.0046 0.0020 -0.0447 0.4304
35 O :s -0.0020 -0.0000 -0.0332 -0.0595 0.0376 0.3792 -4.4476
36 O :pz -0.0096 -0.0003 -0.0943 -0.4189 0.6078 0.1140 0.2367
37 O :pz 0.0068 -0.0009 0.0048 0.0067 -0.0016 -0.0398 0.0658
38 O :pz -0.0005 0.0038 -0.0252 -0.0013 -0.0136 0.1337 -0.2321
39 O :pz 0.0020 0.0002 0.0130 0.0208 0.0222 -0.0153 1.2288
40 O :dxx -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106
41 O :dyy -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106
43 O :dxx 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203
44 O :dyy 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203
45 O :dzz 0.0013 -0.0000 -0.0005 0.0041 -0.0040 -0.0046 0.0421
46 O :dxx 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662
47 O :dyy 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662
48 O :dzz 0.0010 -0.0005 0.0121 0.0112 -0.0179 -0.0143 0.1996
52 O :fxxz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365
53 O :fyyz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365
54 O :fzzz 0.0003 -0.0004 0.0008 -0.0010 0.0043 -0.0204 0.0554
Orbital 8 9 10 11 12 13 14
1 C :s 0.0001 -0.0129 -0.0000 -0.0050 0.0616 -0.0279 0.0559
2 C :s -0.3378 -0.1089 -0.0000 -0.0556 0.8859 -0.1817 0.3148
3 C :s -0.1055 -0.4474 -0.0000 -0.0226 -3.4069 0.8171 -0.6173
4 C :s -0.7394 2.3669 0.0000 1.0919 3.0200 -0.7299 -1.5831
5 C :s 1.7906 0.3804 0.0000 3.4296 7.7352 0.4584 -0.7596
6 C :pz -0.7954 -0.1921 0.0000 0.0017 -0.0480 0.9646 0.6821
7 C :pz 0.7962 -0.6590 -0.0000 -0.8511 0.0506 1.0676 4.8744
8 C :pz -3.6996 3.8776 0.0000 4.3049 0.0070 -4.1194 -21.6141
9 C :pz 1.8689 0.4638 0.0000 1.8545 0.6299 1.9708 -0.6101
10 C :dxx -0.0214 0.0027 0.2012 0.0169 0.0187 -0.0970 0.0766
11 C :dyy -0.0214 0.0027 -0.2012 0.0169 0.0187 -0.0970 0.0766
12 C :dzz 0.0273 0.0326 0.0000 -0.0294 0.1096 0.1737 -0.2653
13 C :dxx 0.0756 -0.0740 -1.0393 -0.0956 -0.5300 0.6324 -0.5883
14 C :dyy 0.0756 -0.0740 1.0393 -0.0956 -0.5300 0.6324 -0.5883
15 C :dzz -0.1500 -0.1476 -0.0000 0.1754 -1.0079 -0.8119 1.3337
16 C :dxx -0.2851 -0.1011 0.6497 0.0714 -2.1403 0.0094 -0.2444
17 C :dyy -0.2851 -0.1011 -0.6497 0.0714 -2.1403 0.0094 -0.2444
18 C :dzz -0.0276 1.0267 0.0000 0.5311 -1.5739 1.6806 -2.9361
19 C :fxxz 0.0193 -0.0120 -0.0000 -0.0192 -0.0019 0.0296 0.0972
20 C :fyyz 0.0193 -0.0120 0.0000 -0.0192 -0.0019 0.0296 0.0972
21 C :fzzz 0.0188 -0.0112 0.0000 -0.0060 -0.0045 0.0167 0.0991
22 C :fxxz 0.3635 -0.3305 0.0035 -0.3537 -0.0069 0.4809 2.1161
23 C :fyyz 0.3635 -0.3305 -0.0035 -0.3537 -0.0069 0.4809 2.1161
24 C :fzzz 0.3767 -0.1687 -0.0000 -0.2897 0.0233 0.5587 2.0435
25 C :g500 -0.0089 -0.0010 0.0968 0.0090 -0.0028 -0.0445 0.0417
26 C :g500 -0.0178 -0.0019 0.0000 0.0180 -0.0057 -0.0890 0.0834
27 C :g500 0.0026 0.0089 0.0967 -0.0111 0.0354 0.0372 -0.0823
28 C :g500 -0.0089 -0.0010 -0.0968 0.0090 -0.0028 -0.0445 0.0417
29 C :g500 0.0026 0.0089 -0.0967 -0.0111 0.0354 0.0372 -0.0823
30 C :g500 0.0124 0.0259 0.0000 -0.0059 0.0435 0.0902 -0.1398
31 O :s -0.0272 0.0414 -0.0000 -0.1276 -0.0167 -0.0252 -0.0073
32 O :s 0.1382 0.0558 0.0000 -0.1654 -0.0140 -0.1243 -0.0829
33 O :s 0.3051 -0.2612 0.0000 1.5834 0.2670 0.3892 -0.2684
34 O :s 0.3536 -0.1482 -0.0000 2.0092 0.2803 0.4612 -0.8871
35 O :s -2.2665 -1.7588 -0.0000 -13.9688 -2.2549 -5.5459 10.4558
36 O :pz -0.4704 -0.4205 0.0000 -0.1537 0.1842 0.4466 -0.3783
37 O :pz -0.1222 0.2187 -0.0000 0.3977 -0.2042 -0.6161 0.7940
38 O :pz 0.5254 -0.9528 -0.0000 -1.5283 0.9027 2.4965 -2.9658
39 O :pz -0.5099 2.7135 0.0000 3.5844 -0.3879 0.3667 -3.2398
40 O :dxx 0.0123 -0.0116 0.0039 0.0517 0.0064 0.0100 -0.0050
41 O :dyy 0.0123 -0.0116 -0.0039 0.0517 0.0064 0.0100 -0.0050
42 O :dzz 0.0091 -0.0206 -0.0000 0.0501 0.0068 0.0069 0.0161
43 O :dxx 0.0265 -0.0332 -0.0078 0.1003 0.0182 0.0217 0.0001
44 O :dyy 0.0265 -0.0332 0.0078 0.1003 0.0182 0.0217 0.0001
45 O :dzz 0.0088 0.0340 -0.0000 0.1470 0.0337 0.0645 -0.1300
46 O :dxx 0.2882 -0.1319 0.0224 1.5567 0.2416 0.3739 -0.3952
47 O :dyy 0.2882 -0.1319 -0.0224 1.5567 0.2416 0.3739 -0.3952
48 O :dzz 0.2640 -0.5836 0.0000 1.2919 0.2202 0.2969 -0.1529
49 O :fxxz -0.0033 0.0132 -0.0009 0.0091 -0.0038 -0.0096 0.0114
50 O :fyyz -0.0033 0.0132 0.0009 0.0091 -0.0038 -0.0096 0.0114
52 O :fxxz -0.0591 0.1358 0.0006 0.1659 -0.0824 -0.2404 0.2871
53 O :fyyz -0.0591 0.1358 -0.0006 0.1659 -0.0824 -0.2404 0.2871
54 O :fzzz -0.0621 0.1894 0.0000 0.2014 -0.0812 -0.2363 0.2337
55 O :g500 0.0039 -0.0032 0.0010 0.0176 0.0031 0.0046 -0.0029
56 O :g500 0.0078 -0.0065 0.0000 0.0352 0.0062 0.0093 -0.0058
57 O :g500 0.0059 -0.0064 0.0015 0.0373 0.0028 0.0053 -0.0055
58 O :g500 0.0039 -0.0032 -0.0010 0.0176 0.0031 0.0046 -0.0029
59 O :g500 0.0059 -0.0064 -0.0015 0.0373 0.0028 0.0053 -0.0055
60 O :g500 0.0036 -0.0084 0.0000 0.0162 0.0007 -0.0005 0.0129
Orbital 15
10 C :dxx 0.0393
11 C :dyy -0.0393
13 C :dxx -0.2146
14 C :dyy 0.2146
16 C :dxx 0.1915
17 C :dyy -0.1915
19 C :fxxz 0.0112
20 C :fyyz -0.0112
22 C :fxxz -0.0988
23 C :fyyz 0.0988
25 C :g500 0.0184
27 C :g500 0.0199
28 C :g500 -0.0184
29 C :g500 -0.0199
40 O :dxx -0.0396
41 O :dyy 0.0396
43 O :dxx 0.1227
44 O :dyy -0.1227
46 O :dxx -0.5087
47 O :dyy 0.5087
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512
2 C :px -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057
3 C :px 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733
4 C :px 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543
5 C :dxz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634
6 C :dxz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555
7 C :dxz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742
8 C :fxxx -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
9 C :fxyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
10 C :fxzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064
11 C :fxxx -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
12 C :fxyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
13 C :fxzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961
14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539
17 O :px -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513
18 O :px 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607
19 O :px 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046
20 O :px -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598
21 O :dxz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548
22 O :dxz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249
23 O :dxz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676
24 O :fxxx -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
25 O :fxyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
26 O :fxzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030
27 O :fxxx -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
28 O :fxyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
29 O :fxzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491
Orbital 8 9 10 11
1 C :px 0.0613 0.0000 -0.0496 1.0273
2 C :px -0.1865 -0.0000 -0.0805 -2.5246
3 C :px 0.9464 -0.0000 0.1524 11.6900
4 C :px 0.0428 -0.0000 -0.5129 -1.3350
5 C :dxz -0.8153 0.0000 -0.5912 0.0008
6 C :dxz 4.9278 -0.0000 3.6979 0.0567
7 C :dxz -0.7249 -0.0000 -1.0019 -0.0364
8 C :fxxx -0.0086 -0.0229 -0.0044 -0.0953
9 C :fxyy -0.0086 0.0688 -0.0044 -0.0953
10 C :fxzz -0.0003 0.0000 0.0412 -0.1010
11 C :fxxx -0.1001 0.2147 0.0941 -1.6975
12 C :fxyy -0.1001 -0.6442 0.0941 -1.6975
13 C :fxzz -0.1576 -0.0000 -0.3589 -1.6538
14 C :g500 -0.4210 0.0006 -0.2993 -0.0013
15 C :g500 -0.4210 -0.0017 -0.2993 -0.0013
16 C :g500 -0.4142 0.0000 -0.3167 -0.0070
17 O :px -0.4474 -0.0000 0.4871 0.0941
18 O :px -2.2780 -0.0000 2.9489 0.5355
19 O :px 8.4397 0.0000 -10.8328 -1.9320
20 O :px -0.8871 -0.0000 1.6311 0.2635
21 O :dxz 0.0282 -0.0000 0.0138 -0.0030
22 O :dxz -0.0739 -0.0000 -0.0573 0.0323
23 O :dxz 0.6284 0.0000 -0.1251 -0.0968
24 O :fxxx -0.0364 -0.0010 0.0487 0.0069
25 O :fxyy -0.0364 0.0031 0.0487 0.0069
26 O :fxzz -0.0376 0.0000 0.0357 0.0042
27 O :fxxx -0.9706 0.0087 1.2324 0.2083
28 O :fxyy -0.9706 -0.0260 1.2324 0.2083
29 O :fxzz -0.9574 -0.0000 1.3392 0.2241
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512
2 C :py -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057
3 C :py 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733
4 C :py 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543
5 C :dyz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634
6 C :dyz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555
7 C :dyz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742
8 C :fxxy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
9 C :fyyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
10 C :fyzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064
11 C :fxxy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
12 C :fyyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
13 C :fyzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961
14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539
17 O :py -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513
18 O :py 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607
19 O :py 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046
20 O :py -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598
21 O :dyz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548
22 O :dyz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249
23 O :dyz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676
24 O :fxxy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
25 O :fyyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
26 O :fyzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030
27 O :fxxy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
28 O :fyyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
29 O :fyzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491
Orbital 8 9 10 11
1 C :py 0.0613 -0.0000 -0.0496 1.0273
2 C :py -0.1865 -0.0000 -0.0805 -2.5246
3 C :py 0.9464 -0.0000 0.1524 11.6900
4 C :py 0.0428 0.0000 -0.5129 -1.3350
5 C :dyz -0.8153 0.0000 -0.5912 0.0008
6 C :dyz 4.9278 0.0000 3.6979 0.0567
7 C :dyz -0.7249 -0.0000 -1.0019 -0.0364
8 C :fxxy -0.0086 0.0688 -0.0044 -0.0953
9 C :fyyy -0.0086 -0.0229 -0.0044 -0.0953
10 C :fyzz -0.0003 0.0000 0.0412 -0.1010
11 C :fxxy -0.1001 -0.6442 0.0941 -1.6975
12 C :fyyy -0.1001 0.2147 0.0941 -1.6975
13 C :fyzz -0.1576 -0.0000 -0.3589 -1.6538
14 C :g500 -0.4210 -0.0017 -0.2993 -0.0013
15 C :g500 -0.4210 0.0006 -0.2993 -0.0013
16 C :g500 -0.4142 0.0000 -0.3167 -0.0070
17 O :py -0.4474 0.0000 0.4871 0.0941
18 O :py -2.2780 -0.0000 2.9489 0.5355
19 O :py 8.4397 0.0000 -10.8328 -1.9320
20 O :py -0.8871 -0.0000 1.6311 0.2635
21 O :dyz 0.0282 -0.0000 0.0138 -0.0030
22 O :dyz -0.0739 -0.0000 -0.0573 0.0323
23 O :dyz 0.6284 0.0000 -0.1251 -0.0968
24 O :fxxy -0.0364 0.0031 0.0487 0.0069
25 O :fyyy -0.0364 -0.0010 0.0487 0.0069
26 O :fyzz -0.0376 0.0000 0.0357 0.0042
27 O :fxxy -0.9706 -0.0260 1.2324 0.2083
28 O :fyyy -0.9706 0.0087 1.2324 0.2083
29 O :fyzz -0.9574 -0.0000 1.3392 0.2241
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4024 -0.0787 1.1524 0.1237 -0.9258 -2.5161 -0.2631
2 C :dxy 2.0787 0.4292 -6.9572 -0.7345 4.0520 11.4934 1.1946
3 C :dxy -1.2993 -0.3830 1.2202 0.2693 -0.4161 -0.9952 -0.2686
4 C :fxyz 0.0001 -0.0224 0.0033 -0.1055 0.0352 -0.0239 -0.0133
5 C :fxyz -0.0070 0.1975 -0.0614 1.0722 -0.3330 0.1748 -0.1713
6 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251
7 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251
8 C :g500 -0.1933 -0.0397 0.5960 0.0600 -0.3257 -1.2774 -0.1103
9 O :dxy -0.0078 0.0792 0.0077 -0.0174 -0.0173 -0.0045 -0.0180
10 O :dxy 0.0155 -0.2454 -0.0399 0.0362 0.2746 0.0173 -0.9605
11 O :dxy -0.0448 1.0175 0.0232 -0.5535 -0.0286 -0.0495 0.8242
12 O :fxyz 0.0018 -0.0012 -0.0036 0.0031 0.0750 -0.0355 0.0192
13 O :fxyz -0.0013 -0.0003 0.0322 -0.0571 -0.8952 0.4582 -0.2326
14 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369
15 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369
16 O :g500 -0.0030 0.0145 0.0031 -0.0030 -0.0019 -0.0070 -0.0419
Orbital 8 9 10
1 C :dxy -0.0000 -0.1590 -0.0156
2 C :dxy 0.0000 0.7407 0.0175
3 C :dxy -0.0000 0.0238 0.0621
4 C :fxyz -0.0000 0.1788 -1.1836
5 C :fxyz 0.0000 0.1329 0.6557
6 C :g500 -0.2887 -0.1813 -0.0228
7 C :g500 0.2887 -0.1813 -0.0228
8 C :g500 -0.0000 0.5747 0.1370
9 O :dxy -0.0000 -0.0208 0.0352
10 O :dxy -0.0000 0.0582 -0.0985
11 O :dxy 0.0000 -0.2164 -0.2012
12 O :fxyz 0.0000 -0.0231 -0.0036
13 O :fxyz 0.0000 0.4950 0.1634
14 O :g500 -0.0015 -0.0143 0.0185
15 O :g500 0.0015 -0.0143 0.0185
16 O :g500 0.0000 0.0543 0.0129
Total CPU time used in SIRIUS : 2.64 seconds
Total wall time used in SIRIUS : 0.99 seconds
Date and time (Linux) : Wed Jan 22 14:08:06 2020
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -113.1194275445256636
Iter. 1: Coupled cluster CC2 energy : -113.1145630149872545
Iter. 2: Coupled cluster CC2 energy : -113.1409500840156568
Iter. 3: Coupled cluster CC2 energy : -113.1650487501863722
Iter. 4: Coupled cluster CC2 energy : -113.1653323354124154
Iter. 5: Coupled cluster CC2 energy : -113.1644089665776107
Iter. 6: Coupled cluster CC2 energy : -113.1648888049536765
Iter. 7: Coupled cluster CC2 energy : -113.1648712804425827
Iter. 8: Coupled cluster CC2 energy : -113.1648410052204667
Iter. 9: Coupled cluster CC2 energy : -113.1648434264044596
Iter. 10: Coupled cluster CC2 energy : -113.1648395102587443
Iter. 11: Coupled cluster CC2 energy : -113.1648399795608384
Iter. 12: Coupled cluster CC2 energy : -113.1648389885738482
Iter. 13: Coupled cluster CC2 energy : -113.1648384774789804
Iter. 14: Coupled cluster CC2 energy : -113.1648383582367359
Iter. 15: Coupled cluster CC2 energy : -113.1648382739423369
Iter. 16: Coupled cluster CC2 energy : -113.1648382695701258
CC2 energy converged to within 0.10D-07 is -113.164838269570
Final 2-norm of the CC vector function: 1.08691538D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6069279196
Total MP2 energy: -113.1194275445
Total CC2 energy: -113.1648382696
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2199438695 5.9849771383
2 0.2674478049 7.2776249742
3 0.4619482295 12.5702507578
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.944894400045015
@@ 1 2 -112.897390464709133
@@ 1 3 -112.702890040079353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6125 %
Double Excitation Contribution : 7.3875 %
||T1||/||T2|| : 3.5407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.662332 |
| 3 3 | 1 1 | 307 | | 0.662332 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.121684 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.063004 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.121684 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.063004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5639 %
Double Excitation Contribution : 12.4361 %
||T1||/||T2|| : 2.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | -0.207704 |
| 2 2 | 1 1 | 276 | | 0.606887 |
| 3 3 | 1 1 | 307 | | 0.606887 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.125224 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.208746 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.125224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.187151
Printed all double excitations greater than 0.070530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7576 %
Double Excitation Contribution : 7.2424 %
||T1||/||T2|| : 3.5788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.485568 |
| 1 1 | 2 5 | 222 | | 0.773168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 4 | 223 167 | 24920 | 0.056194 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.058385 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.091882 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.058385 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.091882 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.054030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.192621
Printed all double excitations greater than 0.053823
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1622940704 4.4162463039
2 0.1879282536 5.1137879121
3 0.3899695980 10.6116125608
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -113.002544199196521
@@ 1 2 -112.976910015988068
@@ 1 3 -112.774868671591378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0451 %
Double Excitation Contribution (+/-): 1.2377 % / 0.7172 %
||T1||/||T2|| : 7.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.677784 |
| 3 3 | 1 1 | 307 | | 0.677784 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.084272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6866 %
Double Excitation Contribution (+/-): 0.4207 % / 1.8928 %
||T1||/||T2|| : 6.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.679054 |
| 3 3 | 1 1 | 307 | | -0.679054 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.097975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2501 %
Double Excitation Contribution (+/-): 0.5781 % / 1.1718 %
||T1||/||T2|| : 7.4932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.814250 |
| 1 1 | 3 5 | 223 | | -0.504712 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.034494 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.043405 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.034494 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.043405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198242
Printed all double excitations greater than 0.026456
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2217854922 6.0350902416
2 0.4271489045 11.6233129556
3 0.4479948839 12.1905609087
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.943052777328546
@@ 2 2 -112.737689365057122
@@ 2 3 -112.716843385715876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2031 %
Double Excitation Contribution : 6.7969 %
||T1||/||T2|| : 3.7031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.938060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067761 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103684 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.123198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193084
Printed all double excitations greater than 0.052142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5651 %
Double Excitation Contribution : 10.4349 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.610025 |
| 1 2 | 3 1 | 158 | | -0.270755 |
| 2 1 | 1 4 | 94 | | -0.627703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.151236 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.118340 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.105957 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.081600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9254 %
Double Excitation Contribution : 9.0746 %
||T1||/||T2|| : 3.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | -0.311329 |
| 1 2 | 2 1 | 157 | | 0.727458 |
| 1 2 | 3 1 | 158 | | -0.231362 |
| 2 1 | 1 4 | 94 | | 0.439907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.101817 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.088077 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.069223 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.107307 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.093548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190710
Printed all double excitations greater than 0.060248
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732355496 4.7139790989
2 0.3488387928 9.4923864194
3 0.4125526806 11.2261294978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.991602719971652
@@ 2 2 -112.815999476725437
@@ 2 3 -112.752285589001147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4983 %
Double Excitation Contribution (+/-): 0.4395 % / 1.0622 %
||T1||/||T2|| : 8.0988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.948452 |
| 2 1 | 2 5 | 126 | | 0.214284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036440 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.047416 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.035952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8730 %
Double Excitation Contribution (+/-): 0.8212 % / 2.3058 %
||T1||/||T2|| : 5.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.920134 |
| 2 1 | 2 4 | 95 | | -0.228196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.061538 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.059257 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.076845 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.037570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9547 %
Double Excitation Contribution (+/-): 0.5369 % / 1.5084 %
||T1||/||T2|| : 6.9205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.854041 |
| 1 2 | 3 1 | 158 | | -0.442936 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.060902 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.047323 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.053439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028602
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2217854922 6.0350902416
2 0.4271489045 11.6233129556
3 0.4479948839 12.1905609087
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.943052777328560
@@ 3 2 -112.737689365057136
@@ 3 3 -112.716843385715862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2031 %
Double Excitation Contribution : 6.7969 %
||T1||/||T2|| : 3.7031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.938060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067761 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.123198 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.103684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.193084
Printed all double excitations greater than 0.052142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5651 %
Double Excitation Contribution : 10.4349 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.610025 |
| 1 3 | 3 1 | 174 | | -0.270755 |
| 3 1 | 1 4 | 94 | | -0.627703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.118340 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.151236 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.081600 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.105957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9254 %
Double Excitation Contribution : 9.0746 %
||T1||/||T2|| : 3.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | -0.311329 |
| 1 3 | 2 1 | 173 | | 0.727458 |
| 1 3 | 3 1 | 174 | | -0.231362 |
| 3 1 | 1 4 | 94 | | 0.439907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.088077 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.101817 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.069223 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.093548 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.107307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190710
Printed all double excitations greater than 0.060248
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732355496 4.7139790989
2 0.3488387928 9.4923864194
3 0.4125526806 11.2261294978
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.991602719971667
@@ 3 2 -112.815999476725452
@@ 3 3 -112.752285589001133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4983 %
Double Excitation Contribution (+/-): 0.4395 % / 1.0622 %
||T1||/||T2|| : 8.0988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.948452 |
| 3 1 | 2 5 | 126 | | 0.214284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035952 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.047416 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8730 %
Double Excitation Contribution (+/-): 0.8212 % / 2.3058 %
||T1||/||T2|| : 5.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.920134 |
| 3 1 | 2 4 | 95 | | -0.228196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.076845 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.061538 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.037570 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.059257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9547 %
Double Excitation Contribution (+/-): 0.5369 % / 1.5084 %
||T1||/||T2|| : 6.9205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.854041 |
| 1 3 | 3 1 | 174 | | -0.442936 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.053439 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.060902 |
| 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.047323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028602
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2092394224 5.6936943151
2 0.2199455151 5.9850219154
3 0.5293776286 14.4050980447
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.955598847160076
@@ 4 2 -112.944892754514896
@@ 4 3 -112.635460640944828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3168 %
Double Excitation Contribution : 8.6832 %
||T1||/||T2|| : 3.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.657544 |
| 3 2 | 1 1 | 81 | | -0.657530 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.108326 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.108325 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.108325 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.108326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.191120
Printed all double excitations greater than 0.058935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7819 %
Double Excitation Contribution : 10.2181 %
||T1||/||T2|| : 2.9642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.652105 |
| 3 2 | 1 1 | 81 | | 0.652158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.115687 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.115679 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.123916 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.123924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.189507
Printed all double excitations greater than 0.063932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8779 %
Double Excitation Contribution : 11.1221 %
||T1||/||T2|| : 2.8269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.641226 |
| 3 2 | 2 1 | 82 | | 0.641186 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.134887 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.126382 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.126391 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.134897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.188550
Printed all double excitations greater than 0.066700
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1879246214 5.1136890742
2 0.2077001597 5.6518088455
3 0.5304155478 14.4333412615
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.976913648214790
@@ 4 2 -112.957138109892782
@@ 4 3 -112.634422721791609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6865 %
Double Excitation Contribution (+/-): 0.4207 % / 1.8928 %
||T1||/||T2|| : 6.4980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.679053 |
| 3 2 | 1 1 | 81 | | 0.679062 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046848 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.046848 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051122 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1656 %
Double Excitation Contribution (+/-): 0.4617 % / 2.3727 %
||T1||/||T2|| : 5.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.678412 |
| 3 2 | 1 1 | 81 | | 0.678420 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.051446 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.051446 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060011 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1816 %
Double Excitation Contribution (+/-): 1.0380 % / 2.7804 %
||T1||/||T2|| : 5.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.669565 |
| 3 2 | 2 1 | 82 | | 0.669460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.050431 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.068449 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.064022 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.050440 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.064032 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.068460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039081
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.1648382695701258
Iter. 1: Coupled cluster CCSD energy : -113.0528340164760408
Iter. 2: Coupled cluster CCSD energy : -113.0902438709479298
Iter. 3: Coupled cluster CCSD energy : -113.1019281199885143
Iter. 4: Coupled cluster CCSD energy : -113.1014443487130166
Iter. 5: Coupled cluster CCSD energy : -113.1008333071432190
Iter. 6: Coupled cluster CCSD energy : -113.1004550779598645
Iter. 7: Coupled cluster CCSD energy : -113.1002248436664672
Iter. 8: Coupled cluster CCSD energy : -113.1002223678820968
Iter. 9: Coupled cluster CCSD energy : -113.1002123100083310
Iter. 10: Coupled cluster CCSD energy : -113.1002158534737134
Iter. 11: Coupled cluster CCSD energy : -113.1002124888102998
Iter. 12: Coupled cluster CCSD energy : -113.1002126843239637
Iter. 13: Coupled cluster CCSD energy : -113.1002124201162928
Iter. 14: Coupled cluster CCSD energy : -113.1002123647383542
Iter. 15: Coupled cluster CCSD energy : -113.1002123214657473
Iter. 16: Coupled cluster CCSD energy : -113.1002123474579975
Iter. 17: Coupled cluster CCSD energy : -113.1002123471797063
CCSD energy converged to within 0.10D-07 is -113.100212347180
Final 2-norm of the CC vector function: 4.46160968D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6069279196
Total RSTAR energy: -113.1648382696
Total CCSD energy: -113.1002123472
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1763395443 4.7984430906
2 0.2951464488 8.0313434178
3 0.4794613182 13.0468061434
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.923872802908832
@@ 1 2 -112.805065898331435
@@ 1 3 -112.620751028978461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0100 %
Double Excitation Contribution : 7.9900 %
||T1||/||T2|| : 3.3935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.660873 |
| 3 3 | 1 1 | 307 | | 0.660873 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.130495 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.058082 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.130495 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.058082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5881 %
Double Excitation Contribution : 8.4119 %
||T1||/||T2|| : 3.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.263228 |
| 1 1 | 3 5 | 223 | | -0.296711 |
| 2 2 | 1 1 | 276 | | 0.588621 |
| 3 3 | 1 1 | 307 | | 0.588621 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.113776 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.118047 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.113776 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.069359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191403
Printed all double excitations greater than 0.058006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5889 %
Double Excitation Contribution : 8.4111 %
||T1||/||T2|| : 3.2999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.667165 |
| 1 1 | 2 5 | 222 | | 0.570146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 166 166 | 13861 | 0.013625 |
| 1 1 1 1 | 1 1 5 4 | 221 166 | 24476 | 0.036718 |
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | 0.043213 |
| 1 1 1 1 | 4 1 5 4 | 224 166 | 25142 | 0.018817 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | 26044 | -0.020317 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | 24698 | -0.017131 |
| 1 1 1 1 | 3 2 5 4 | 223 167 | 24920 | 0.039247 |
| 1 1 1 1 | 4 2 5 4 | 224 167 | 25143 | 0.018694 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | 26045 | -0.019657 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | 24478 | 0.013610 |
| 1 1 1 1 | 2 3 5 4 | 222 168 | 24699 | 0.017728 |
| 1 1 1 1 | 3 3 5 4 | 223 168 | 24921 | -0.018072 |
| 1 1 1 1 | 1 4 5 4 | 221 169 | 24479 | 0.012579 |
| 1 1 1 1 | 2 4 5 4 | 222 169 | 24700 | 0.012851 |
| 1 1 1 1 | 1 7 5 4 | 221 172 | 24482 | 0.016486 |
| 1 1 1 1 | 1 8 5 4 | 221 173 | 24483 | -0.018042 |
| 1 1 1 1 | 2 8 5 4 | 222 173 | 24704 | -0.016284 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.043287 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.034343 |
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.014007 |
| 1 1 1 1 | 4 1 5 5 | 224 221 | 25197 | -0.012414 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.024600 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.018008 |
| 1 1 1 1 | 9 1 5 5 | 229 221 | 26327 | -0.012497 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.030963 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.019387 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.023884 |
| 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.011914 |
| 1 1 1 1 | 8 4 5 5 | 228 224 | 26102 | 0.015158 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.054279 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | 38392 | 0.021638 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.054863 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | 38393 | 0.016661 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | 38670 | 0.012377 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | 38118 | -0.023787 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.020315 |
| 2 1 2 1 | 3 1 1 5 | 278 221 | 38724 | -0.012817 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.014459 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.015045 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | -0.014587 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.054279 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | 47444 | 0.021638 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.054863 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | 47445 | 0.016661 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | 47753 | 0.012377 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | 47139 | -0.023787 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.020315 |
| 3 1 3 1 | 3 1 1 5 | 309 221 | 47807 | -0.012817 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.014459 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.015045 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.014587 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.039693 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.028724 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.032683 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | 47554 | 0.015159 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | 47248 | 0.015159 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.039693 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.028724 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | 64797 | -0.047234 |
| 2 2 1 1 | 2 1 5 4 | 126 94 | 64922 | -0.035274 |
| 2 2 1 1 | 5 1 5 4 | 129 94 | 65303 | -0.015156 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | 64798 | -0.025328 |
| 2 2 1 1 | 2 2 5 4 | 126 95 | 64923 | -0.013076 |
| 2 2 1 1 | 1 5 5 4 | 125 98 | 64801 | -0.011751 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.049790 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.045945 |
| 2 2 1 1 | 3 1 5 5 | 127 125 | 65079 | -0.013442 |
| 2 2 1 1 | 5 1 5 5 | 129 125 | 65334 | -0.016850 |
| 1 2 2 1 | 1 1 1 4 | 156 94 | 69137 | 0.035586 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | 69293 | 0.033154 |
| 1 2 2 1 | 3 1 1 4 | 158 94 | 69450 | -0.017764 |
| 1 2 2 1 | 1 2 1 4 | 156 95 | 69138 | 0.013170 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | 69168 | 0.017685 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | 69324 | 0.018927 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | 90448 | -0.047234 |
| 3 3 1 1 | 2 1 5 4 | 126 94 | 90573 | -0.035274 |
| 3 3 1 1 | 5 1 5 4 | 129 94 | 90954 | -0.015156 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | 90449 | -0.025328 |
| 3 3 1 1 | 2 2 5 4 | 126 95 | 90574 | -0.013076 |
| 3 3 1 1 | 1 5 5 4 | 125 98 | 90452 | -0.011751 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.049790 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.045945 |
| 3 3 1 1 | 3 1 5 5 | 127 125 | 90730 | -0.013442 |
| 3 3 1 1 | 5 1 5 5 | 129 125 | 90985 | -0.016850 |
| 1 3 3 1 | 1 1 1 4 | 172 94 | 97404 | 0.035586 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | 97576 | 0.033154 |
| 1 3 3 1 | 3 1 1 4 | 174 94 | 97749 | -0.017764 |
| 1 3 3 1 | 1 2 1 4 | 172 95 | 97405 | 0.013170 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | 97435 | 0.017685 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | 97607 | 0.018927 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.036474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9149
Printed all single excitations greater than 0.191404
Printed all double excitations greater than 0.011601
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1244436437 3.3862838025
2 0.1513327970 4.1179748821
3 0.3781239100 10.2892749930
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.975768703432820
@@ 1 2 -112.948879550201269
@@ 1 3 -112.722088437215007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4599 %
Double Excitation Contribution (+/-): 0.7785 % / 0.7615 %
||T1||/||T2|| : 7.9957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.679279 |
| 3 3 | 1 1 | 307 | | 0.679279 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.062195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0516 %
Double Excitation Contribution (+/-): 0.2503 % / 1.6980 %
||T1||/||T2|| : 7.0940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.680958 |
| 3 3 | 1 1 | 307 | | -0.680958 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.087288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4196 %
Double Excitation Contribution (+/-): 0.2929 % / 1.2875 %
||T1||/||T2|| : 7.8915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.765209 |
| 1 1 | 3 5 | 223 | | -0.565483 |
| 1 1 | 4 5 | 224 | | -0.216799 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.033947 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.033947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025143
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2043018282 5.5593355431
2 0.3978006407 10.8247060729
3 0.4243264289 11.5465094880
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.895910518937242
@@ 2 2 -112.702411706486345
@@ 2 3 -112.675885918251211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0440 %
Double Excitation Contribution : 5.9560 %
||T1||/||T2|| : 3.9736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.939799 |
| 2 1 | 2 5 | 126 | | 0.201871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067497 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.067136 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068019 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193953
Printed all double excitations greater than 0.048810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2210 %
Double Excitation Contribution : 16.7790 %
||T1||/||T2|| : 2.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.647294 |
| 1 2 | 3 1 | 158 | | -0.372098 |
| 2 1 | 1 4 | 94 | | -0.477210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.231167 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.096179 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.117114 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.108962 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.119020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.182451
Printed all double excitations greater than 0.081924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5022 %
Double Excitation Contribution : 22.4978 %
||T1||/||T2|| : 1.8560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.566441 |
| 1 2 | 3 1 | 158 | | -0.296949 |
| 2 1 | 1 4 | 94 | | 0.568988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.277441 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.138926 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.099009 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | 101342 | 0.099872 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.187636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.176071
Printed all double excitations greater than 0.094864
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1513922135 4.1195916877
2 0.3347182962 9.1081481610
3 0.3748791361 10.2009802036
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.948820133687107
@@ 2 2 -112.765494050942024
@@ 2 3 -112.725333211121324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6611 %
Double Excitation Contribution (+/-): 0.2335 % / 1.1054 %
||T1||/||T2|| : 8.5842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.949210 |
| 2 1 | 2 5 | 126 | | 0.225406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.024421 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038862 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.033965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3110 %
Double Excitation Contribution (+/-): 0.3811 % / 3.3079 %
||T1||/||T2|| : 5.1096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.198585 |
| 2 1 | 1 4 | 94 | | -0.892169 |
| 2 1 | 2 4 | 95 | | -0.223887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.043526 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.091291 |
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.044686 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.053725 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.078037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5747 %
Double Excitation Contribution (+/-): 0.2758 % / 2.1495 %
||T1||/||T2|| : 6.3428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.781726 |
| 1 2 | 3 1 | 158 | | -0.512522 |
| 2 1 | 1 4 | 94 | | -0.203666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 3 5 | 75 236 | (-) 53185 | -0.037207 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.039183 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.058628 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.038281 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.035062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031147
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2043018282 5.5593355431
2 0.3978006407 10.8247060729
3 0.4243264289 11.5465094880
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.895910518937228
@@ 3 2 -112.702411706486345
@@ 3 3 -112.675885918251211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0440 %
Double Excitation Contribution : 5.9560 %
||T1||/||T2|| : 3.9736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.939799 |
| 3 1 | 2 5 | 126 | | 0.201871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.067497 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094955 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068019 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.067136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193953
Printed all double excitations greater than 0.048810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2210 %
Double Excitation Contribution : 16.7790 %
||T1||/||T2|| : 2.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.647294 |
| 1 3 | 3 1 | 174 | | -0.372098 |
| 3 1 | 1 4 | 94 | | -0.477210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.117114 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.096179 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.231167 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.108962 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.119020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.182451
Printed all double excitations greater than 0.081924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5022 %
Double Excitation Contribution : 22.4978 %
||T1||/||T2|| : 1.8560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.566441 |
| 1 3 | 3 1 | 174 | | -0.296949 |
| 3 1 | 1 4 | 94 | | 0.568988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099009 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.138926 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.277441 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.187636 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | 94336 | 0.099872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.176071
Printed all double excitations greater than 0.094864
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1513922135 4.1195916877
2 0.3347182962 9.1081481610
3 0.3748791361 10.2009802036
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.948820133687107
@@ 3 2 -112.765494050942024
@@ 3 3 -112.725333211121338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6611 %
Double Excitation Contribution (+/-): 0.2335 % / 1.1054 %
||T1||/||T2|| : 8.5842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.949210 |
| 3 1 | 2 5 | 126 | | 0.225406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.033965 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.038862 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.024421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3110 %
Double Excitation Contribution (+/-): 0.3811 % / 3.3079 %
||T1||/||T2|| : 5.1096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.198585 |
| 3 1 | 1 4 | 94 | | -0.892169 |
| 3 1 | 2 4 | 95 | | -0.223887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.091291 |
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.044686 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.043526 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.078037 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.053725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5747 %
Double Excitation Contribution (+/-): 0.2758 % / 2.1495 %
||T1||/||T2|| : 6.3428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.781726 |
| 1 3 | 3 1 | 174 | | -0.512522 |
| 3 1 | 1 4 | 94 | | -0.203666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039183 |
| 3 1 1 1 | 12 40 3 5 | 74 260 | (-) 58608 | -0.037207 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.038281 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.058628 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.035062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031147
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1729592360 4.7064602230
2 0.1763402224 4.7984615427
3 0.5324969391 14.4899787999
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.927253111197956
@@ 4 2 -112.923872124804902
@@ 4 3 -112.567715408102330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6376 %
Double Excitation Contribution : 8.3624 %
||T1||/||T2|| : 3.3103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.659459 |
| 3 2 | 1 1 | 81 | | -0.659459 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.107627 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.107627 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.107627 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.107627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.191455
Printed all double excitations greater than 0.057836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8401 %
Double Excitation Contribution : 11.1599 %
||T1||/||T2|| : 2.8215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.649388 |
| 3 2 | 1 1 | 81 | | 0.649387 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.121886 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.121886 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.134565 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.134565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.188510
Printed all double excitations greater than 0.066813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3412 %
Double Excitation Contribution : 8.6588 %
||T1||/||T2|| : 3.2479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.653531 |
| 3 2 | 2 1 | 82 | | 0.653498 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.109318 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.080038 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.080042 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.109324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.191145
Printed all double excitations greater than 0.058852
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1513326421 4.1179706671
2 0.1670434483 4.5454834508
3 0.5062964559 13.7770273865
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.948879705100850
@@ 4 2 -112.933168898903602
@@ 4 3 -112.593915891246709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0516 %
Double Excitation Contribution (+/-): 0.2504 % / 1.6980 %
||T1||/||T2|| : 7.0940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.680947 |
| 3 2 | 1 1 | 81 | | 0.680971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038257 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038256 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049027 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3263 %
Double Excitation Contribution (+/-): 0.2423 % / 2.4314 %
||T1||/||T2|| : 6.0334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.679773 |
| 3 2 | 1 1 | 81 | | 0.679783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045543 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.045543 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.063212 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.063212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5146 %
Double Excitation Contribution (+/-): 7.4368 % / 92.0487 %
||T1||/||T2|| : 0.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.049043 |
| 3 2 | 1 1 | 81 | | 0.049032 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.244835 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.856587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8936
Printed all single excitations greater than 0.014347
Printed all double excitations greater than 0.199485
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.1002123471797063
Iter. 1: Coupled cluster CC3 energy : -113.1528211867791214
Iter. 2: Coupled cluster CC3 energy : -113.1456875830019300
Iter. 3: Coupled cluster CC3 energy : -113.1486318172348149
Iter. 4: Coupled cluster CC3 energy : -113.1503180147815897
Iter. 5: Coupled cluster CC3 energy : -113.1502267719916830
Iter. 6: Coupled cluster CC3 energy : -113.1503096690843222
Iter. 7: Coupled cluster CC3 energy : -113.1503339041313296
Iter. 8: Coupled cluster CC3 energy : -113.1503331168489268
Iter. 9: Coupled cluster CC3 energy : -113.1503337975237713
Iter. 10: Coupled cluster CC3 energy : -113.1503335929099592
Iter. 11: Coupled cluster CC3 energy : -113.1503339661151983
Iter. 12: Coupled cluster CC3 energy : -113.1503341421445725
Iter. 13: Coupled cluster CC3 energy : -113.1503341810065422
Iter. 14: Coupled cluster CC3 energy : -113.1503342017316385
Iter. 15: Coupled cluster CC3 energy : -113.1503342050251177
CC3 energy converged to within 0.10D-07 is -113.150334205025
Final 2-norm of the CC vector function: 4.13822233D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6069279196
Total RSTAR energy: -113.1002123472
Total CC3 energy: -113.1503342050
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
3 4.56525573D-01 1.93936684D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713958
3 0.45652557
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00193937
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.55299439D-01 1.88723127D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713957
3 0.45529944
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00188723
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.55127623D-01 1.89725371D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713964
3 0.45512762
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00189725
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.55218095D-01 1.70696020D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713963
3 0.45521810
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00170696
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.55787984D-01 1.39408514D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713977
3 0.45578798
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00139409
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56277247D-01 4.81932293D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713973
3 0.45627725
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 4.819323D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56231032D-01 3.80825689D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713971
3 0.45623103
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.808257D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56247401D-01 2.85372917D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713963
3 0.45624740
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.853729D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56243922D-01 3.94550029D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713973
3 0.45624392
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.945500D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56226904D-01 4.39605766D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713977
3 0.45622690
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 4.396058D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56237472D-01 3.96742599D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713977
3 0.45623747
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.967426D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56266654D-01 3.96273622D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713981
3 0.45626665
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.962736D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56284674D-01 3.50529606D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713980
3 0.45628467
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.505296D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56310307D-01 3.62078732D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713986
3 0.45631031
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.620787D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56333404D-01 3.38383746D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713987
3 0.45633340
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.383837D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56340156D-01 3.32205367D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713988
3 0.45634016
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.322054D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56339469D-01 3.30464054D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29713995
3 0.45633947
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.304641D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56341159D-01 3.33227990D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29714009
3 0.45634116
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.332280D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56345870D-01 3.31472282D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29714009
3 0.45634587
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.314723D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56348483D-01 3.32367558D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29714012
3 0.45634848
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.323676D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56361052D-01 3.30985759D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18736294
2 0.29714011
3 0.45636105
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.309858D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.479461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1873629368 5.0984048610
2 0.2971401120 8.0855937517
3 0.4563610515 12.4182159118
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.962971268186863
@@ 1 2 -112.853194093029998
@@ 1 3 -112.693973153489992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9456 %
Double Excitation Contribution : 13.0544 %
||T1||/||T2|| : 2.5807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.642386 |
| 3 3 | 1 1 | 307 | | 0.642386 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.181848 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.093721 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.181848 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.093721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.186489
Printed all double excitations greater than 0.072262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5001 %
Double Excitation Contribution : 25.4999 %
||T1||/||T2|| : 1.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.282760 |
| 1 1 | 3 5 | 223 | | -0.294874 |
| 2 2 | 1 1 | 276 | | 0.503573 |
| 3 3 | 1 1 | 307 | | 0.503573 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.205197 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.105847 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.282222 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.205197 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.105847 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.104988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.172627
Printed all double excitations greater than 0.100995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9418 %
Double Excitation Contribution : 31.0582 %
||T1||/||T2|| : 1.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.646596 |
| 1 1 | 2 5 | 222 | | 0.392088 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.136919 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.164988 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.136919 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.213402 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.213402 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.119729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8614
Printed all single excitations greater than 0.166062
Printed all double excitations greater than 0.111460
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187599 5.104824
2 0.296571 8.070116
3 0.455831 12.403787
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187601 5.104888
2 0.296562 8.069858
3 0.455842 12.404086
Converged root to diff. -0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.694492407333783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1070 %
Double Excitation Contribution : 12.8930 %
||T1||/||T2|| : 2.5993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.643010 |
| 3 3 | 1 1 | 307 | | 0.643010 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.180240 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.092824 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.180240 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.092824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.186662
Printed all double excitations greater than 0.071814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6766 %
Double Excitation Contribution : 24.3234 %
||T1||/||T2|| : 1.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.280981 |
| 1 1 | 3 5 | 223 | | -0.294428 |
| 2 2 | 1 1 | 276 | | 0.510303 |
| 3 3 | 1 1 | 307 | | 0.510303 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.200931 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.103025 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.270966 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.200931 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.103025 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.106709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.173985
Printed all double excitations greater than 0.098638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2717 %
Double Excitation Contribution : 29.7283 %
||T1||/||T2|| : 1.5375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.593880 |
| 1 1 | 2 5 | 222 | | 0.490885 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.145240 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.124094 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.145240 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.185898 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.185898 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.198892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8717
Printed all single excitations greater than 0.167656
Printed all double excitations greater than 0.109047
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189047 5.144221
2 0.294626 8.017169
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189065 5.144730
2 0.294616 8.016919
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.855717829078088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0209 %
Double Excitation Contribution : 11.9791 %
||T1||/||T2|| : 2.7107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.646529 |
| 3 3 | 1 1 | 307 | | 0.646529 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.171007 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.087586 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.171007 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.087586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.187639
Printed all double excitations greater than 0.069222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7580 %
Double Excitation Contribution : 19.2420 %
||T1||/||T2|| : 2.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.272467 |
| 1 1 | 3 5 | 223 | | -0.291639 |
| 2 2 | 1 1 | 276 | | 0.538849 |
| 3 3 | 1 1 | 307 | | 0.538849 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.179911 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.089279 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.219255 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.179911 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.089279 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.111717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.179731
Printed all double excitations greater than 0.087731
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189885 5.167029
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189883 5.166968
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.960451635455343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4719 %
Double Excitation Contribution : 11.5281 %
||T1||/||T2|| : 2.7703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.648261 |
| 3 3 | 1 1 | 307 | | 0.648261 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.166332 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.084869 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.166332 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.084869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.188119
Printed all double excitations greater than 0.067906
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.378124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1452140093 3.9514741995
2 0.1685414894 4.5862472226
3 0.3707267639 10.0879884090
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -113.005120195734008
@@ 1 2 -112.981792715655274
@@ 1 3 -112.779607441141181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2657 %
Double Excitation Contribution (+/-): 1.8142 % / 0.9201 %
||T1||/||T2|| : 5.9642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.675327 |
| 3 3 | 1 1 | 307 | | 0.675327 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.107576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4468 %
Double Excitation Contribution (+/-): 0.2872 % / 3.2660 %
||T1||/||T2|| : 5.2099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.675445 |
| 3 3 | 1 1 | 307 | | -0.675445 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.137471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7099 %
Double Excitation Contribution (+/-): 0.3863 % / 1.9039 %
||T1||/||T2|| : 6.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.782218 |
| 1 1 | 3 5 | 223 | | -0.533973 |
| 1 1 | 4 5 | 224 | | -0.207380 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.042888 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.042888 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.031981 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.031981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030266
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145184 3.950648
2 0.168552 4.586537
3 0.370804 10.090096
Converged root to diff. -0.000077 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.779529997872302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2806 %
Double Excitation Contribution (+/-): 1.7999 % / 0.9195 %
||T1||/||T2|| : 5.9810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.675382 |
| 3 3 | 1 1 | 307 | | 0.675382 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.107045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4646 %
Double Excitation Contribution (+/-): 0.2869 % / 3.2485 %
||T1||/||T2|| : 5.2236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.675511 |
| 3 3 | 1 1 | 307 | | -0.675511 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.136970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196433
Printed all double excitations greater than 0.037605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7119 %
Double Excitation Contribution (+/-): 0.3857 % / 1.9024 %
||T1||/||T2|| : 6.5348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.782238 |
| 1 1 | 3 5 | 223 | | -0.533982 |
| 1 1 | 4 5 | 224 | | -0.207394 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.042853 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.042853 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.031972 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.031972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030253
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144547 3.933311
2 0.168848 4.594584
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144549 3.933380
2 0.168850 4.594640
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.981484276304144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5931 %
Double Excitation Contribution (+/-): 1.4951 % / 0.9119 %
||T1||/||T2|| : 6.3676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.676563 |
| 3 3 | 1 1 | 307 | | 0.676563 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.094732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8559 %
Double Excitation Contribution (+/-): 0.2839 % / 2.8602 %
||T1||/||T2|| : 5.5502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.677010 |
| 3 3 | 1 1 | 307 | | -0.677010 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.125006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.035463
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144497 3.931973
Converged root to diff. 0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -113.005836834287905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6202 %
Double Excitation Contribution (+/-): 1.4689 % / 0.9110 %
||T1||/||T2|| : 6.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.676664 |
| 3 3 | 1 1 | 307 | | 0.676664 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.093615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197606
Printed all double excitations greater than 0.030853
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.424326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2075046358 5.6464883713
2 0.3586255612 9.7586979344
3 0.4180552764 11.3758627482
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.942829569182379
@@ 2 2 -112.791708643785441
@@ 2 3 -112.732278928585899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8300 %
Double Excitation Contribution : 9.1700 %
||T1||/||T2|| : 3.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.928195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076662 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.102123 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090947 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.190610
Printed all double excitations greater than 0.060564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5571 %
Double Excitation Contribution : 62.4429 %
||T1||/||T2|| : 0.7755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.568627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.547015 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.278475 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.342876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9043
Printed all single excitations greater than 0.122568
Printed all double excitations greater than 0.158042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8333 %
Double Excitation Contribution : 20.1667 %
||T1||/||T2|| : 1.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.752993 |
| 1 2 | 3 1 | 158 | | -0.434880 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.159753 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.093940 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.207903 |
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.120915 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.174918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.178699
Printed all double excitations greater than 0.089815
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207549 5.647693
2 0.358907 9.766370
3 0.418092 11.376860
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.732242267215824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8572 %
Double Excitation Contribution : 9.1428 %
||T1||/||T2|| : 3.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.928327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076635 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.101877 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090638 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.190638
Printed all double excitations greater than 0.060474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.6608 %
Double Excitation Contribution : 62.3392 %
||T1||/||T2|| : 0.7773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.569220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.546339 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.277620 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.342859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9039
Printed all single excitations greater than 0.122737
Printed all double excitations greater than 0.157910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9408 %
Double Excitation Contribution : 20.0592 %
||T1||/||T2|| : 1.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.753633 |
| 1 2 | 3 1 | 158 | | -0.435001 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.159533 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.093750 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.206439 |
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.120535 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.174187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.178819
Printed all double excitations greater than 0.089575
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207970 5.659142
2 0.361421 9.834762
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207951 5.658622
2 0.361319 9.831999
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207951 5.658644
2 0.361324 9.832127
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.789010184848024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0831 %
Double Excitation Contribution : 8.9169 %
||T1||/||T2|| : 3.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.929410 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076424 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099790 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088134 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.132434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5232 %
Double Excitation Contribution : 61.4768 %
||T1||/||T2|| : 0.7916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | 0.127659 |
| 2 1 | 1 4 | 94 | | -0.573857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.540780 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.270164 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.342698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
Printed all single excitations greater than 0.124134
Printed all double excitations greater than 0.156814
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209033 5.688069
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209025 5.687864
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.941309054853150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5610 %
Double Excitation Contribution : 8.4390 %
||T1||/||T2|| : 3.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.931651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.075897 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.095188 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.082878 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.127804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.191375
Printed all double excitations greater than 0.058100
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.374879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1542583630 4.1975835821
2 0.3153666845 8.5815640181
3 0.3669107964 9.9841506528
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.996075842065792
@@ 2 2 -112.834967520557157
@@ 2 3 -112.783423408580418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8059 %
Double Excitation Contribution (+/-): 0.3869 % / 1.8072 %
||T1||/||T2|| : 6.6766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.942972 |
| 2 1 | 2 5 | 126 | | 0.205590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039774 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.058730 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.045484 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.035648 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197794
Printed all double excitations greater than 0.029625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2991 %
Double Excitation Contribution (+/-): 2.9009 % / 14.8000 %
||T1||/||T2|| : 2.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.832726 |
| 2 1 | 2 4 | 95 | | -0.198458 |
| 2 1 | 1 5 | 125 | | 0.244950 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.150255 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.211796 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.113124 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.231115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.181438
Printed all double excitations greater than 0.084145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1848 %
Double Excitation Contribution (+/-): 7.5699 % / 43.2453 %
||T1||/||T2|| : 0.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.356871 |
| 1 2 | 3 1 | 158 | | 0.266961 |
| 2 1 | 1 4 | 94 | | -0.480271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.402717 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.230407 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.158187 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.405795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.140264
Printed all double excitations greater than 0.142570
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154334 4.199655
2 0.315610 8.588188
3 0.367234 9.992934
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154333 4.199606
2 0.315608 8.588119
3 0.367224 9.992683
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.783109866841855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8117 %
Double Excitation Contribution (+/-): 0.3858 % / 1.8025 %
||T1||/||T2|| : 6.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.943027 |
| 2 1 | 2 5 | 126 | | 0.205664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039676 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.058626 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.045363 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.035604 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4185 %
Double Excitation Contribution (+/-): 2.8666 % / 14.7149 %
||T1||/||T2|| : 2.1651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.833636 |
| 2 1 | 2 4 | 95 | | -0.198669 |
| 2 1 | 1 5 | 125 | | 0.243854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.149275 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.210846 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.113036 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.230494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.181569
Printed all double excitations greater than 0.083861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5135 %
Double Excitation Contribution (+/-): 7.5361 % / 42.9504 %
||T1||/||T2|| : 0.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.362539 |
| 1 2 | 3 1 | 158 | | 0.270713 |
| 2 1 | 1 4 | 94 | | -0.477085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.400670 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.229881 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.158272 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.404820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.140732
Printed all double excitations greater than 0.142108
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154810 4.212594
2 0.317082 8.628244
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154800 4.212323
2 0.317043 8.627183
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.833291046641023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8476 %
Double Excitation Contribution (+/-): 0.3795 % / 1.7729 %
||T1||/||T2|| : 6.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.943375 |
| 2 1 | 2 5 | 126 | | 0.206183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039055 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.057911 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.044641 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.035307 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1499 %
Double Excitation Contribution (+/-): 2.6496 % / 14.2005 %
||T1||/||T2|| : 2.2214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.839172 |
| 2 1 | 2 4 | 95 | | -0.199980 |
| 2 1 | 1 5 | 125 | | 0.236825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.142922 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.205324 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.112284 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.226460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.182373
Printed all double excitations greater than 0.082098
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156174 4.249707
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156168 4.249555
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.994165945041900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9451 %
Double Excitation Contribution (+/-): 0.3625 % / 1.6924 %
||T1||/||T2|| : 6.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.944306 |
| 2 1 | 2 5 | 126 | | 0.207520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037394 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.056025 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.042598 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.034413 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028670
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.424326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2075046358 5.6464883713
2 0.3586255612 9.7586979344
3 0.4180552764 11.3758627482
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.942829569182393
@@ 3 2 -112.791708643785441
@@ 3 3 -112.732278928585885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8300 %
Double Excitation Contribution : 9.1700 %
||T1||/||T2|| : 3.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.928195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076662 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134728 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090947 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.102123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.190610
Printed all double excitations greater than 0.060564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5571 %
Double Excitation Contribution : 62.4429 %
||T1||/||T2|| : 0.7755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.568627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.278475 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.547015 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.342876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9043
Printed all single excitations greater than 0.122568
Printed all double excitations greater than 0.158042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8333 %
Double Excitation Contribution : 20.1667 %
||T1||/||T2|| : 1.9896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.752993 |
| 1 3 | 3 1 | 174 | | -0.434880 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.093940 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.159753 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.174918 |
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.120915 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.207903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.178699
Printed all double excitations greater than 0.089815
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207549 5.647693
2 0.358907 9.766370
3 0.418092 11.376860
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.732242267215810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8572 %
Double Excitation Contribution : 9.1428 %
||T1||/||T2|| : 3.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.928327 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076635 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134495 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090638 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.101877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.190638
Printed all double excitations greater than 0.060474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.6608 %
Double Excitation Contribution : 62.3392 %
||T1||/||T2|| : 0.7773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.569220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.277620 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.546339 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.342859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9039
Printed all single excitations greater than 0.122737
Printed all double excitations greater than 0.157910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9408 %
Double Excitation Contribution : 20.0592 %
||T1||/||T2|| : 1.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.753633 |
| 1 3 | 3 1 | 174 | | -0.435001 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.093750 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.159533 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.174187 |
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.120535 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.206439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.178819
Printed all double excitations greater than 0.089575
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207970 5.659142
2 0.361421 9.834762
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207951 5.658622
2 0.361319 9.831999
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207951 5.658644
2 0.361324 9.832127
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.789010184848038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0831 %
Double Excitation Contribution : 8.9169 %
||T1||/||T2|| : 3.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.929410 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.076424 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.132434 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088134 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.099790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5232 %
Double Excitation Contribution : 61.4768 %
||T1||/||T2|| : 0.7916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | 0.127659 |
| 3 1 | 1 4 | 94 | | -0.573857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.270164 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.540780 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.342698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9102
Printed all single excitations greater than 0.124134
Printed all double excitations greater than 0.156814
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209033 5.688069
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209025 5.687864
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.941309054853164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5610 %
Double Excitation Contribution : 8.4390 %
||T1||/||T2|| : 3.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.931651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.075897 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.127804 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.082878 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.095188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.191375
Printed all double excitations greater than 0.058100
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.374879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1542583630 4.1975835821
2 0.3153666845 8.5815640181
3 0.3669107964 9.9841506528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.996075842065807
@@ 3 2 -112.834967520557157
@@ 3 3 -112.783423408580433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8059 %
Double Excitation Contribution (+/-): 0.3869 % / 1.8072 %
||T1||/||T2|| : 6.6766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.942972 |
| 3 1 | 2 5 | 126 | | 0.205590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.045484 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.058730 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039207 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039774 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.035648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197794
Printed all double excitations greater than 0.029625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2991 %
Double Excitation Contribution (+/-): 2.9009 % / 14.8000 %
||T1||/||T2|| : 2.1563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.832726 |
| 3 1 | 2 4 | 95 | | -0.198458 |
| 3 1 | 1 5 | 125 | | 0.244950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.211796 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.150255 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.231115 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.113124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.181438
Printed all double excitations greater than 0.084145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1848 %
Double Excitation Contribution (+/-): 7.5699 % / 43.2453 %
||T1||/||T2|| : 0.9838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.356871 |
| 1 3 | 3 1 | 174 | | 0.266961 |
| 3 1 | 1 4 | 94 | | -0.480271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.402717 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.230407 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.405795 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.158187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.140264
Printed all double excitations greater than 0.142570
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154334 4.199655
2 0.315610 8.588188
3 0.367234 9.992934
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154333 4.199606
2 0.315608 8.588119
3 0.367224 9.992683
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.783109866841869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8117 %
Double Excitation Contribution (+/-): 0.3858 % / 1.8025 %
||T1||/||T2|| : 6.6856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.943027 |
| 3 1 | 2 5 | 126 | | 0.205664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.045363 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.058626 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039127 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039676 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.035604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4185 %
Double Excitation Contribution (+/-): 2.8666 % / 14.7149 %
||T1||/||T2|| : 2.1651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.833636 |
| 3 1 | 2 4 | 95 | | -0.198669 |
| 3 1 | 1 5 | 125 | | 0.243854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.210846 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.149275 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.230494 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.113036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.181569
Printed all double excitations greater than 0.083861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5135 %
Double Excitation Contribution (+/-): 7.5361 % / 42.9504 %
||T1||/||T2|| : 0.9903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.362539 |
| 1 3 | 3 1 | 174 | | 0.270713 |
| 3 1 | 1 4 | 94 | | -0.477085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.400670 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.229881 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.404820 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.158272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.140732
Printed all double excitations greater than 0.142108
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154810 4.212594
2 0.317082 8.628244
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154800 4.212323
2 0.317043 8.627183
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.833291046641037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8476 %
Double Excitation Contribution (+/-): 0.3795 % / 1.7729 %
||T1||/||T2|| : 6.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.943375 |
| 3 1 | 2 5 | 126 | | 0.206183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.044641 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.057911 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038591 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039055 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.035307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1499 %
Double Excitation Contribution (+/-): 2.6496 % / 14.2005 %
||T1||/||T2|| : 2.2214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.839172 |
| 3 1 | 2 4 | 95 | | -0.199980 |
| 3 1 | 1 5 | 125 | | 0.236825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.205324 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.142922 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.226460 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.112284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.182373
Printed all double excitations greater than 0.082098
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156174 4.249707
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156168 4.249555
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.994165945041914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9451 %
Double Excitation Contribution (+/-): 0.3625 % / 1.6924 %
||T1||/||T2|| : 6.9039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.944306 |
| 3 1 | 2 5 | 126 | | 0.207520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.042598 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.056025 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037021 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037394 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.034413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028670
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.532497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1843988165 5.0177470435
2 0.1867878789 5.0827567373
3 0.4457012473 12.1281478828
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.965935388529559
@@ 4 2 -112.963546326169649
@@ 4 3 -112.704632957736010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5898 %
Double Excitation Contribution : 16.4102 %
||T1||/||T2|| : 2.2569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.629599 |
| 3 2 | 1 1 | 81 | | -0.629599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.166033 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.166033 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.166033 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.166033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.182855
Printed all double excitations greater than 0.081019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7495 %
Double Excitation Contribution : 19.2505 %
||T1||/||T2|| : 2.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.619005 |
| 3 2 | 1 1 | 81 | | 0.619005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.172959 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.172959 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.186163 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.186163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.179722
Printed all double excitations greater than 0.087751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3296 %
Double Excitation Contribution : 98.6704 %
||T1||/||T2|| : 0.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.041135 |
| 3 2 | 1 1 | 81 | | 0.041135 |
| 4 1 | 1 5 | 65 | | -0.088878 |
| 4 1 | 3 5 | 67 | | -0.033889 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.916095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.023062
Printed all double excitations greater than 0.198666
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184999 5.034076
2 0.187704 5.107684
3 0.450487 12.258375
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184965 5.033160
2 0.187655 5.106354
3 0.450236 12.251550
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184968 5.033249
2 0.187659 5.106455
3 0.450249 12.251909
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.700084837619102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5518 %
Double Excitation Contribution : 15.4482 %
||T1||/||T2|| : 2.3395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.633321 |
| 3 2 | 1 1 | 81 | | -0.633321 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.159705 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.159705 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.159705 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.159705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.183904
Printed all double excitations greater than 0.078608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6637 %
Double Excitation Contribution : 18.3363 %
||T1||/||T2|| : 2.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.622603 |
| 3 2 | 1 1 | 81 | | 0.622603 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.167437 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.167437 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.180737 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.180737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.180736
Printed all double excitations greater than 0.085642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3415 %
Double Excitation Contribution : 98.6585 %
||T1||/||T2|| : 0.1166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.039048 |
| 3 2 | 1 1 | 81 | | 0.039048 |
| 4 1 | 1 5 | 65 | | -0.091311 |
| 4 1 | 3 5 | 67 | | -0.034420 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.915991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.023164
Printed all double excitations greater than 0.198654
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186544 5.076110
2 0.189894 5.167290
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186525 5.075615
2 0.189873 5.166713
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.960460988532418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5696 %
Double Excitation Contribution : 13.4304 %
||T1||/||T2|| : 2.5389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.641058 |
| 3 2 | 1 1 | 81 | | -0.641058 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.145743 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.145743 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.145743 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.145743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.186086
Printed all double excitations greater than 0.073295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6488 %
Double Excitation Contribution : 16.3512 %
||T1||/||T2|| : 2.2618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.630344 |
| 3 2 | 1 1 | 81 | | 0.630344 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.155040 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.155040 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.168446 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.168446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.182919
Printed all double excitations greater than 0.080873
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186551 5.076319
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.963782913918948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5852 %
Double Excitation Contribution : 13.4148 %
||T1||/||T2|| : 2.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.641115 |
| 3 2 | 1 1 | 81 | | -0.641115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.145643 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.145643 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.145643 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.145643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.186102
Printed all double excitations greater than 0.073253
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.506296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1684833612 4.5846654741
2 0.1796926305 4.8896852070
3 0.4004719526 10.8973961679
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.981850843843986
@@ 4 2 -112.970641574570593
@@ 4 3 -112.749862252410765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0502 %
Double Excitation Contribution (+/-): 0.2888 % / 3.6610 %
||T1||/||T2|| : 4.9313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.673917 |
| 3 2 | 1 1 | 81 | | 0.673916 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.066358 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.066358 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.082475 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.082475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0068 %
Double Excitation Contribution (+/-): 0.2996 % / 4.6936 %
||T1||/||T2|| : 4.3620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.671531 |
| 3 2 | 1 1 | 81 | | 0.671531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.072435 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.072435 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.095187 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.095187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0046 %
Double Excitation Contribution (+/-): 6.9733 % / 92.0221 %
||T1||/||T2|| : 0.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.069420 |
| 3 2 | 1 1 | 81 | | 0.069420 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.237706 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.871030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.020046
Printed all double excitations greater than 0.198993
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168527 4.585848
2 0.180360 4.907834
3 0.406387 11.058356
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168518 4.585596
2 0.180320 4.906761
3 0.406075 11.049867
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168514 4.585507
2 0.180317 4.906685
3 0.406092 11.050318
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.744242494377005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3730 %
Double Excitation Contribution (+/-): 0.2879 % / 3.3391 %
||T1||/||T2|| : 5.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.675162 |
| 3 2 | 1 1 | 81 | | 0.675162 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061822 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.061822 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.077805 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.077805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3575 %
Double Excitation Contribution (+/-): 0.2961 % / 4.3464 %
||T1||/||T2|| : 4.5321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.672896 |
| 3 2 | 1 1 | 81 | | 0.672896 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.068103 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.068103 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.090907 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.090907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9496 %
Double Excitation Contribution (+/-): 7.0507 % / 91.9997 %
||T1||/||T2|| : 0.0979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.067428 |
| 3 2 | 1 1 | 81 | | 0.067428 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.239108 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.870429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9077
Printed all single excitations greater than 0.019490
Printed all double excitations greater than 0.199048
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168828 4.594035
2 0.181587 4.941234
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168837 4.594282
2 0.181595 4.941454
Converged root to diff. -0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.968739108648222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8380 %
Double Excitation Contribution (+/-): 0.2841 % / 2.8779 %
||T1||/||T2|| : 5.5340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.676942 |
| 3 2 | 1 1 | 81 | | 0.676942 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.054960 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.054960 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.070611 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8817 %
Double Excitation Contribution (+/-): 0.2891 % / 3.8293 %
||T1||/||T2|| : 4.8251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.674922 |
| 3 2 | 1 1 | 81 | | 0.674922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061447 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.061447 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.084086 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.084086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040587
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168846 4.594522
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.981488625197073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8545 %
Double Excitation Contribution (+/-): 0.2837 % / 2.8617 %
||T1||/||T2|| : 5.5490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.677004 |
| 3 2 | 1 1 | 81 | | 0.677004 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.054700 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.054700 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.070361 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196829
Printed all double excitations greater than 0.035471
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6069279196
Total MP2 energy: -113.1194275445
Total CC2 energy: -113.1648382696
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2199439 | 5.98498 | 48272.099 | 92.61 |
| ^1A1 | 2 | 0.2674478 | 7.27762 | 58698.008 | 87.56 |
| ^1A1 | 3 | 0.4619482 | 12.57025 | 101385.916 | 92.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1622941 | 4.41625 | 35619.431 | 98.05 |
| ^3A1 | 2 | 0.1879283 | 5.11379 | 41245.484 | 97.69 |
| ^3A1 | 3 | 0.3899696 | 10.61161 | 85588.433 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2217855 | 6.03509 | 48676.289 | 93.20 |
| ^1B1 | 2 | 0.4271489 | 11.62331 | 93748.347 | 89.57 |
| ^1B1 | 3 | 0.4479949 | 12.19056 | 98323.511 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1732355 | 4.71398 | 38020.808 | 98.50 |
| ^3B1 | 2 | 0.3488388 | 9.49239 | 76561.265 | 96.87 |
| ^3B1 | 3 | 0.4125527 | 11.22613 | 90544.847 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2217855 | 6.03509 | 48676.289 | 93.20 |
| ^1B2 | 2 | 0.4271489 | 11.62331 | 93748.347 | 89.57 |
| ^1B2 | 3 | 0.4479949 | 12.19056 | 98323.511 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1732355 | 4.71398 | 38020.808 | 98.50 |
| ^3B2 | 2 | 0.3488388 | 9.49239 | 76561.265 | 96.87 |
| ^3B2 | 3 | 0.4125527 | 11.22613 | 90544.847 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2092394 | 5.69369 | 45922.745 | 91.32 |
| ^1A2 | 2 | 0.2199455 | 5.98502 | 48272.460 | 89.78 |
| ^1A2 | 3 | 0.5293776 | 14.40510 | 116184.959 | 88.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1879246 | 5.11369 | 41244.687 | 97.69 |
| ^3A2 | 2 | 0.2077002 | 5.65181 | 45584.916 | 97.17 |
| ^3A2 | 3 | 0.5304155 | 14.43334 | 116412.756 | 96.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9448944000
2 ^1A1 -112.8973904647
3 ^1A1 -112.7028900401
1 ^3A1 -113.0025441992
2 ^3A1 -112.9769100160
3 ^3A1 -112.7748686716
1 ^1B1 -112.9430527773
2 ^1B1 -112.7376893651
3 ^1B1 -112.7168433857
1 ^3B1 -112.9916027200
2 ^3B1 -112.8159994767
3 ^3B1 -112.7522855890
1 ^1B2 -112.9430527773
2 ^1B2 -112.7376893651
3 ^1B2 -112.7168433857
1 ^3B2 -112.9916027200
2 ^3B2 -112.8159994767
3 ^3B2 -112.7522855890
1 ^1A2 -112.9555988472
2 ^1A2 -112.9448927545
3 ^1A2 -112.6354606409
1 ^3A2 -112.9769136482
2 ^3A2 -112.9571381099
3 ^3A2 -112.6344227218
Total SCF energy: -112.6069279196
Total RSTAR energy: -113.1648382696
Total CCSD energy: -113.1002123472
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1763395 | 4.79844 | 38702.056 | 92.01 |
| ^1A1 | 2 | 0.2951464 | 8.03134 | 64777.157 | 91.59 |
| ^1A1 | 3 | 0.4794613 | 13.04681 | 105229.595 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1244436 | 3.38628 | 27312.223 | 98.46 |
| ^3A1 | 2 | 0.1513328 | 4.11797 | 33213.710 | 98.05 |
| ^3A1 | 3 | 0.3781239 | 10.28927 | 82988.605 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2043018 | 5.55934 | 44839.068 | 94.04 |
| ^1B1 | 2 | 0.3978006 | 10.82471 | 87307.148 | 83.22 |
| ^1B1 | 3 | 0.4243264 | 11.54651 | 93128.886 | 77.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1513922 | 4.11959 | 33226.750 | 98.66 |
| ^3B1 | 2 | 0.3347183 | 9.10815 | 73462.174 | 96.31 |
| ^3B1 | 3 | 0.3748791 | 10.20098 | 82276.459 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2043018 | 5.55934 | 44839.068 | 94.04 |
| ^1B2 | 2 | 0.3978006 | 10.82471 | 87307.148 | 83.22 |
| ^1B2 | 3 | 0.4243264 | 11.54651 | 93128.886 | 77.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1513922 | 4.11959 | 33226.750 | 98.66 |
| ^3B2 | 2 | 0.3347183 | 9.10815 | 73462.174 | 96.31 |
| ^3B2 | 3 | 0.3748791 | 10.20098 | 82276.459 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1729592 | 4.70646 | 37960.164 | 91.64 |
| ^1A2 | 2 | 0.1763402 | 4.79846 | 38702.205 | 88.84 |
| ^1A2 | 3 | 0.5324969 | 14.48998 | 116869.568 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1513326 | 4.11797 | 33213.676 | 98.05 |
| ^3A2 | 2 | 0.1670434 | 4.54548 | 36661.799 | 97.33 |
| ^3A2 | 3 | 0.5062965 | 13.77703 | 111119.227 | 0.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9238728029
2 ^1A1 -112.8050658983
3 ^1A1 -112.6207510290
1 ^3A1 -112.9757687034
2 ^3A1 -112.9488795502
3 ^3A1 -112.7220884372
1 ^1B1 -112.8959105189
2 ^1B1 -112.7024117065
3 ^1B1 -112.6758859183
1 ^3B1 -112.9488201337
2 ^3B1 -112.7654940509
3 ^3B1 -112.7253332111
1 ^1B2 -112.8959105189
2 ^1B2 -112.7024117065
3 ^1B2 -112.6758859183
1 ^3B2 -112.9488201337
2 ^3B2 -112.7654940509
3 ^3B2 -112.7253332111
1 ^1A2 -112.9272531112
2 ^1A2 -112.9238721248
3 ^1A2 -112.5677154081
1 ^3A2 -112.9488797051
2 ^3A2 -112.9331688989
3 ^3A2 -112.5939158912
Total SCF energy: -112.6069279196
Total RSTAR energy: -113.1002123472
Total CC3 energy: -113.1503342050
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1898826 | 5.16697 | 41674.407 | 88.47 |
| ^1A1 | 2 | 0.2946164 | 8.01692 | 64660.820 | 80.76 |
| ^1A1 | 3 | 0.4558418 | 12.40409 | 100045.710 | 70.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1444974 | 3.93197 | 31713.507 | 97.62 |
| ^3A1 | 2 | 0.1688499 | 4.59464 | 37058.276 | 96.86 |
| ^3A1 | 3 | 0.3708042 | 10.09010 | 81382.116 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2090252 | 5.68786 | 45875.717 | 91.56 |
| ^1B1 | 2 | 0.3613240 | 9.83213 | 79301.455 | 38.52 |
| ^1B1 | 3 | 0.4180919 | 11.37686 | 91760.573 | 79.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1561683 | 4.24955 | 34274.971 | 97.95 |
| ^3B1 | 2 | 0.3170432 | 8.62718 | 69582.930 | 83.15 |
| ^3B1 | 3 | 0.3672243 | 9.99268 | 80596.426 | 49.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2090252 | 5.68786 | 45875.717 | 91.56 |
| ^1B2 | 2 | 0.3613240 | 9.83213 | 79301.455 | 38.52 |
| ^1B2 | 3 | 0.4180919 | 11.37686 | 91760.573 | 79.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1561683 | 4.24955 | 34274.971 | 97.95 |
| ^3B2 | 2 | 0.3170432 | 8.62718 | 69582.930 | 83.15 |
| ^3B2 | 3 | 0.3672243 | 9.99268 | 80596.426 | 49.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1865513 | 5.07632 | 40943.275 | 86.59 |
| ^1A2 | 2 | 0.1898732 | 5.16671 | 41672.354 | 83.65 |
| ^1A2 | 3 | 0.4502494 | 12.25191 | 98818.313 | 1.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1688456 | 4.59452 | 37057.321 | 96.85 |
| ^3A2 | 2 | 0.1815951 | 4.94145 | 39855.516 | 95.88 |
| ^3A2 | 3 | 0.4060917 | 11.05032 | 89126.828 | 0.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9604516355
2 ^1A1 -112.8557178291
3 ^1A1 -112.6944924073
1 ^3A1 -113.0058368343
2 ^3A1 -112.9814842763
3 ^3A1 -112.7795299979
1 ^1B1 -112.9413090549
2 ^1B1 -112.7890101848
3 ^1B1 -112.7322422672
1 ^3B1 -112.9941659450
2 ^3B1 -112.8332910466
3 ^3B1 -112.7831098668
1 ^1B2 -112.9413090549
2 ^1B2 -112.7890101848
3 ^1B2 -112.7322422672
1 ^3B2 -112.9941659450
2 ^3B2 -112.8332910466
3 ^3B2 -112.7831098668
1 ^1A2 -112.9637829139
2 ^1A2 -112.9604609885
3 ^1A2 -112.7000848376
1 ^3A2 -112.9814886252
2 ^3A2 -112.9687391086
3 ^3A2 -112.7442424944
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 163026.694 41762.565
Date and time (Linux) : Thu Jan 23 01:44:09 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 45 hours 17 minutes 14 seconds
Total wall time used in DALTON: 11 hours 36 minutes 5 seconds
Date and time (Linux) : Thu Jan 23 01:44:09 2020
Host name : nazare066.cluster
Reference in New Issue View Git Blame Copy Permalink