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BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 07:29:25 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.04482126 Isotope 1
1 : 0.00000000 0.00000000 -1.55517874 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5551787411
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.702243 0.000000 1.000000 0.000000
IC 0.702243 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 719663.56 MHz ( 24.005392 cm-1)
@ Nuclear repulsion energy : 10.625000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
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 -0.79321734 -2.01615724 -6.72517667
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.87 seconds
Total CPU time used in HERMIT: 2.18 seconds
Total wall time used in HERMIT: 0.56 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: 9 3 3 1
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
-104.884812 -10.706323 -8.075391 -2.609830 -0.666014
-0.253254 -0.222224 -0.044792 -0.013508
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 07:29:26 2020
Host name : nazare034.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 18
@ 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 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 0.80 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -459.586854862 2.38D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.001008
@ MULPOP H 0.19; Cl -0.19;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.823979525 5.41D-01 -2.37D-01 5 2 2 0
Virial theorem: -V/T = 1.994997
@ MULPOP H 0.23; Cl -0.23;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.837616853 1.26D-01 -1.36D-02 5 2 2 0
Virial theorem: -V/T = 1.996684
@ MULPOP H 0.27; Cl -0.27;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.838997624 2.93D-02 -1.38D-03 5 2 2 0
Virial theorem: -V/T = 1.996354
@ MULPOP H 0.29; Cl -0.29;
-----------------------------------------------------------------------------
@ 5 -459.839099841 3.89D-03 -1.02D-04 5 2 2 0
Virial theorem: -V/T = 1.996375
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 6 -459.839102000 6.86D-04 -2.16D-06 5 2 2 0
Virial theorem: -V/T = 1.996376
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 7 -459.839102071 1.43D-04 -7.09D-08 5 2 2 0
Virial theorem: -V/T = 1.996376
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 8 -459.839102074 2.51D-05 -3.51D-09 5 2 2 0
Virial theorem: -V/T = 1.996376
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 9 -459.839102075 1.76D-06 -1.05D-10 5 2 2 0
Virial theorem: -V/T = 1.996376
@ MULPOP H 0.30; Cl -0.30;
-----------------------------------------------------------------------------
@ 10 -459.839102075 4.29D-07 -5.68D-13 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.839102074515 4.29D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.81130872 -10.56339387 -8.03620927 -1.24632163 -0.70307351
0.12284688 0.23681747 0.29784995 0.49949304 0.50950868
0.74268997 0.93040615 0.99518471 1.20630376 1.46347653
1.52427785 1.70132389 1.71752069 2.12662320 2.30506012
2.50082137 2.59922191 3.07567094 3.37785023 3.92889994
2 B1 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767
1.11735945 1.35997676 1.54808013 1.79792605 2.28481211
2.34975011 3.49390041 3.82570135 3.90254183 4.28277073
4.43387473 5.06321631 5.47377212 6.53035475 6.85638684
8.12594173 8.98019968
3 B2 -8.02399618 -0.48919180 0.29315094 0.45931089 0.87991767
1.11735945 1.35997676 1.54808013 1.79792605 2.28481211
2.34975011 3.49390041 3.82570135 3.90254183 4.28277073
4.43387473 5.06321631 5.47377212 6.53035475 6.85638684
8.12594173 8.98019968
4 A2 0.50950868 1.46347653 1.52427785 2.59922191 3.92889994
4.00108900 4.23231213 4.50042594 7.88849402 8.48542721
8.76451865
E(LUMO) : 0.12284688 au (symmetry 1)
- E(HOMO) : -0.48919180 au (symmetry 3)
------------------------------------------
gap : 0.61203868 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.333 0.351
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.839102074515
@ Nuclear repulsion: 10.625000000000
@ Electronic energy: -470.464102074515
@ Final gradient norm: 0.000000428981
Date and time (Linux) : Thu Jan 23 07:29:26 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0125 0.0286 -0.9271 -0.8109 0.0223 -0.1287
2 H :s -0.0007 -0.0033 -0.0057 0.0858 0.0889 0.2837 0.1232
3 H :s -0.0001 -0.0101 -0.0233 0.4183 0.4111 1.2699 -5.7662
4 H :s -0.0000 -0.0043 -0.0077 0.2693 0.2340 4.1466 -0.6391
5 H :pz 0.0002 0.0015 0.0001 -0.0195 -0.0139 0.0628 -0.1011
6 H :pz -0.0010 -0.0017 0.0074 0.0026 0.0155 -0.1840 0.3790
7 H :pz -0.0000 -0.0012 -0.0015 0.0034 0.0578 0.8148 -1.2761
11 H :dxx -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742
12 H :dyy -0.0000 -0.0002 0.0002 0.0011 0.0062 0.0641 0.0742
13 H :dzz -0.0001 -0.0002 0.0015 -0.0008 0.0096 0.1287 0.0930
14 H :fxxz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277
15 H :fyyz 0.0001 0.0002 -0.0007 -0.0021 -0.0014 0.0235 -0.0277
16 H :fzzz 0.0001 0.0002 -0.0004 -0.0023 -0.0011 0.0321 -0.0290
17 Cl :s -1.0001 0.0003 0.0000 0.0002 0.0002 -0.0016 -0.0030
18 Cl :s -0.0017 1.0075 -0.0050 0.0128 0.0075 -0.0356 -0.0455
19 Cl :s -0.0042 0.0254 0.0075 -0.8625 0.4171 -0.3217 0.0297
20 Cl :s -0.0007 -0.0091 -0.0020 -0.0224 -0.0063 1.0485 0.0066
21 Cl :s 0.0029 0.0190 0.0034 0.0521 -0.1331 -0.6208 3.4819
22 Cl :s 0.0010 -0.0025 -0.0052 0.1061 0.2084 -7.6681 -0.6117
23 Cl :pz 0.0028 0.0013 -0.9864 -0.0173 -0.0159 -0.1234 0.2372
24 Cl :pz 0.0092 0.0224 0.0402 0.2982 0.8400 -0.3236 1.0339
25 Cl :pz -0.0057 -0.0148 -0.0207 -0.0012 0.0193 0.9160 -1.8225
26 Cl :pz -0.0051 -0.0170 -0.0400 -0.0805 -0.0045 -0.7829 2.7580
27 Cl :pz -0.0021 -0.0054 -0.0082 -0.0626 -0.0972 1.6794 -2.7742
28 Cl :dxx 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527
29 Cl :dyy 0.0004 -0.0040 -0.0012 0.0145 0.0224 0.0223 0.0527
30 Cl :dzz 0.0004 -0.0011 0.0018 -0.0361 -0.0489 0.0020 -0.0339
31 Cl :dxx -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381
32 Cl :dyy -0.0001 0.0010 0.0013 -0.0236 -0.0246 0.1648 -0.0381
33 Cl :dzz 0.0000 -0.0075 -0.0078 0.0503 0.0622 0.1320 0.0646
34 Cl :dxx 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765
35 Cl :dyy 0.0000 -0.0017 0.0007 -0.0054 -0.0043 0.7313 0.4765
36 Cl :dzz 0.0001 -0.0009 0.0022 -0.0205 -0.0592 0.4190 1.1035
37 Cl :fxxz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268
38 Cl :fyyz 0.0002 0.0009 0.0019 -0.0030 -0.0040 0.0036 -0.0268
39 Cl :fzzz 0.0002 0.0009 0.0015 0.0015 0.0019 0.0025 -0.0200
40 Cl :fxxz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592
41 Cl :fyyz 0.0001 0.0005 0.0022 0.0008 -0.0028 0.1946 -0.5592
42 Cl :fzzz 0.0000 0.0004 0.0019 0.0049 0.0065 0.2213 -0.6216
43 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122
44 Cl :g500 0.0001 -0.0013 -0.0004 0.0052 0.0081 0.0127 0.0244
45 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003
46 Cl :g500 0.0000 -0.0006 -0.0002 0.0026 0.0041 0.0064 0.0122
47 Cl :g500 0.0001 -0.0004 0.0005 -0.0042 -0.0048 0.0120 0.0003
48 Cl :g500 0.0000 0.0002 0.0008 -0.0077 -0.0100 0.0072 -0.0053
Orbital 8 9 10 11 12 13 14
1 H :s 0.1615 0.1246 0.0000 -0.9058 0.7118 1.5550 0.7411
2 H :s -1.4313 -0.7737 0.0000 1.5114 6.2213 5.5584 5.6418
3 H :s -4.5346 -7.5623 0.0000 16.4062 29.4890 5.0076 36.8736
4 H :s 3.3557 -5.5456 0.0000 0.2924 -1.7622 -0.9030 4.2391
5 H :pz 0.0791 -0.1527 -0.0000 -0.4976 -0.4717 -0.8062 -0.2311
6 H :pz -0.8796 0.4015 0.0000 2.0097 4.0167 4.4203 2.5826
7 H :pz -1.7922 -3.0023 0.0000 1.3370 8.6154 -0.0921 12.7656
8 H :dxx -0.0045 -0.0002 -0.0029 -0.0099 0.0054 0.0168 0.0017
9 H :dyy -0.0045 -0.0002 0.0029 -0.0099 0.0054 0.0168 0.0017
10 H :dzz -0.0232 -0.0186 -0.0000 -0.0146 0.0663 0.0392 0.0547
11 H :dxx -0.1165 -0.1273 0.0102 0.0148 0.4730 0.7190 0.5186
12 H :dyy -0.1165 -0.1273 -0.0102 0.0148 0.4730 0.7190 0.5186
13 H :dzz -0.3317 -0.2158 0.0000 -0.2708 1.1185 0.7636 1.1806
14 H :fxxz 0.0271 -0.0455 -0.0004 -0.1814 -0.1708 -0.2685 -0.0910
15 H :fyyz 0.0271 -0.0455 0.0004 -0.1814 -0.1708 -0.2685 -0.0910
16 H :fzzz 0.0168 -0.0635 -0.0000 -0.2156 -0.1592 -0.3006 -0.0623
17 Cl :s -0.0123 0.0082 -0.0000 -0.0059 0.0217 -0.0022 -0.0240
18 Cl :s -0.2187 0.1359 -0.0000 -0.1112 0.4223 -0.0385 -0.4711
19 Cl :s -0.4371 0.0483 -0.0000 -0.4020 1.5912 -0.2034 -1.7799
20 Cl :s 4.4167 -5.4561 0.0000 4.6934 -6.7352 0.5930 15.5868
21 Cl :s 5.1471 6.8405 -0.0000 -12.9254 -20.6812 -8.1238 -46.6952
22 Cl :s -18.4904 20.3735 -0.0000 -6.1455 17.8612 0.7057 -23.7053
23 Cl :pz -0.0314 0.3286 0.0000 0.1528 0.2127 0.7712 0.0336
24 Cl :pz 0.1288 1.4888 0.0000 0.7674 1.1463 2.3687 0.4508
25 Cl :pz -0.2700 -2.4582 -0.0000 -1.2235 0.5762 -6.6582 2.1401
26 Cl :pz -3.7788 1.2987 0.0000 8.9336 20.0267 26.1272 18.6064
27 Cl :pz 1.4470 -3.9866 0.0000 1.8146 0.1402 -1.8624 3.5417
28 Cl :dxx 0.0814 -0.1424 -0.0696 0.1236 -0.2375 -0.0009 0.2080
29 Cl :dyy 0.0814 -0.1424 0.0696 0.1236 -0.2375 -0.0009 0.2080
30 Cl :dzz 0.2060 0.0184 0.0000 -0.0544 -0.1355 0.0540 0.3422
31 Cl :dxx 0.5503 -0.7523 -0.0484 0.5585 -0.5845 0.2159 2.4907
32 Cl :dyy 0.5503 -0.7523 0.0484 0.5585 -0.5845 0.2159 2.4907
33 Cl :dzz 0.9130 -0.8174 -0.0000 0.6098 -2.5588 -0.8943 0.9023
34 Cl :dxx 2.6784 -2.5431 -0.4886 0.9321 -4.3301 0.3104 3.3512
35 Cl :dyy 2.6784 -2.5431 0.4886 0.9321 -4.3301 0.3104 3.3512
36 Cl :dzz 3.5162 -0.8759 -0.0000 -2.1848 -8.9599 -2.6120 -2.2137
37 Cl :fxxz 0.0163 -0.0174 -0.0003 0.0060 -0.0318 -0.0766 -0.0068
38 Cl :fyyz 0.0163 -0.0174 0.0003 0.0060 -0.0318 -0.0766 -0.0068
39 Cl :fzzz -0.0311 -0.0132 0.0000 0.0345 0.1282 0.0036 0.0979
40 Cl :fxxz 0.1627 -0.5748 0.0141 -0.4311 -0.6914 -2.6739 -0.0639
41 Cl :fyyz 0.1627 -0.5748 -0.0141 -0.4311 -0.6914 -2.6739 -0.0639
42 Cl :fzzz 0.0328 -0.7245 -0.0000 0.0376 0.0382 -2.0431 0.5785
43 Cl :g500 0.0254 -0.0368 0.0078 0.0321 -0.0591 0.0060 0.0717
44 Cl :g500 0.0508 -0.0736 -0.0000 0.0642 -0.1182 0.0120 0.1435
45 Cl :g500 0.0578 -0.0551 0.0045 0.0401 -0.0460 0.0325 0.2026
46 Cl :g500 0.0254 -0.0368 -0.0078 0.0321 -0.0591 0.0060 0.0717
47 Cl :g500 0.0578 -0.0551 -0.0045 0.0401 -0.0460 0.0325 0.2026
48 Cl :g500 0.0453 -0.0118 0.0000 -0.0467 -0.0539 -0.0278 0.0864
Orbital 15
11 H :dxx -0.0557
12 H :dyy 0.0557
28 Cl :dxx -0.4536
29 Cl :dyy 0.4536
31 Cl :dxx 0.7917
32 Cl :dyy -0.7917
34 Cl :dxx 0.5226
35 Cl :dyy -0.5226
43 Cl :g500 -0.1474
45 Cl :g500 -0.1412
46 Cl :g500 0.1474
47 Cl :g500 0.1412
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403
2 H :px -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589
3 H :px -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413
4 H :dxz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014
5 H :dxz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454
6 H :fxxx -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
7 H :fxyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
8 H :fxzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367
9 Cl :px 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835
10 Cl :px -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861
11 Cl :px 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311
12 Cl :px 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337
13 Cl :px 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653
14 Cl :dxz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588
15 Cl :dxz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519
16 Cl :dxz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348
17 Cl :fxxx -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
18 Cl :fxyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
19 Cl :fxzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370
20 Cl :fxxx -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
21 Cl :fxyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
22 Cl :fxzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026
23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.6758 -1.0335 1.8290 -1.6717
2 H :px 0.0000 3.7752 3.7382 -6.6514 9.3659
3 H :px -0.0000 4.3569 -0.9477 2.1529 3.8089
4 H :dxz -0.0000 0.0365 -0.0191 0.0091 0.0228
5 H :dxz 0.0000 1.5089 -0.6086 1.0298 3.8647
6 H :fxxx 0.0018 -0.2275 -0.3769 0.6695 -0.5744
7 H :fxyy -0.0055 -0.2275 -0.3769 0.6695 -0.5744
8 H :fxzz -0.0000 -0.1338 -0.4687 0.7815 -0.3475
9 Cl :px 0.0000 0.5151 -0.7434 -0.7671 1.5900
10 Cl :px 0.0000 1.8190 -3.6082 -3.2244 5.1351
11 Cl :px -0.0000 -1.5033 9.2655 7.2586 -7.5629
12 Cl :px -0.0000 -4.5336 -24.6306 -20.1907 1.5591
13 Cl :px -0.0000 -0.7518 2.2893 1.5555 -1.7213
14 Cl :dxz -0.0000 -0.1292 0.2972 -0.5303 0.3621
15 Cl :dxz 0.0000 1.4718 -1.1302 1.8051 2.7588
16 Cl :dxz -0.0000 2.7507 -0.0770 0.4736 1.9115
17 Cl :fxxx 0.0215 0.0251 0.1296 0.1430 -0.0306
18 Cl :fxyy -0.0644 0.0251 0.1296 0.1430 -0.0306
19 Cl :fxzz 0.0000 -0.1511 0.2910 -0.1163 -0.2397
20 Cl :fxxx -0.2170 0.3814 3.4326 2.6012 -0.6371
21 Cl :fxyy 0.6509 0.3814 3.4326 2.6012 -0.6371
22 Cl :fxzz -0.0000 -1.5893 3.1214 2.9815 -2.4888
23 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615
24 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615
25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0003 -0.0126 -0.1430 -0.3474 -0.3666 0.3900 -0.8403
2 H :py -0.0006 0.0051 0.6150 1.1124 0.8023 -1.9819 3.0589
3 H :py -0.0002 -0.0264 -0.0101 -0.9164 -4.6436 -1.4149 -0.4413
4 H :dyz 0.0002 -0.0025 -0.0024 -0.0076 -0.0160 -0.0052 0.0014
5 H :dyz -0.0002 -0.0026 0.1171 -0.1184 -0.7977 -0.6427 -0.1454
6 H :fxxy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
7 H :fyyy -0.0000 -0.0020 -0.0506 -0.1285 -0.1378 0.1418 -0.3289
8 H :fyzz 0.0001 -0.0026 -0.0495 -0.1392 -0.2120 0.1136 -0.3367
9 Cl :py 0.9904 0.0068 -1.0725 0.2072 0.0494 2.8574 0.2835
10 Cl :py -0.0327 -0.9567 -4.1670 0.7956 0.3259 9.1014 0.8861
11 Cl :py 0.0190 -0.0172 4.9191 -0.8569 0.1461 -14.5828 -1.6311
12 Cl :py 0.0200 0.0298 -8.6067 1.7171 2.6536 27.4799 3.1337
13 Cl :py 0.0069 -0.0192 3.1690 -0.2245 0.5371 -4.4051 -0.3653
14 Cl :dyz -0.0035 0.0157 0.0400 0.1716 -0.0443 -0.0263 -0.7588
15 Cl :dyz 0.0095 -0.0193 -0.0037 -0.1532 -0.8786 -0.4149 1.1519
16 Cl :dyz -0.0003 0.0093 0.0422 0.5269 -2.5724 -0.8959 1.0348
17 Cl :fxxy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
18 Cl :fyyy -0.0010 0.0005 0.0233 -0.0036 -0.0058 -0.0856 -0.0197
19 Cl :fyzz -0.0007 -0.0018 0.0015 0.0173 0.1022 0.0039 0.0370
20 Cl :fxxy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
21 Cl :fyyy -0.0006 -0.0027 1.1268 -0.1947 -0.0968 -3.5916 -0.4394
22 Cl :fyzz -0.0006 -0.0070 1.0613 -0.1549 0.4038 -3.2130 -0.4026
23 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
24 Cl :g500 -0.0009 0.0029 0.0127 0.0131 0.0586 0.0024 -0.2282
25 Cl :g500 -0.0010 0.0031 0.0269 0.0020 -0.0248 -0.0678 -0.2462
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.6758 -1.0335 1.8290 -1.6717
2 H :py -0.0000 3.7752 3.7382 -6.6514 9.3659
3 H :py -0.0000 4.3569 -0.9477 2.1529 3.8089
4 H :dyz 0.0000 0.0365 -0.0191 0.0091 0.0228
5 H :dyz -0.0000 1.5089 -0.6086 1.0298 3.8647
6 H :fxxy -0.0055 -0.2275 -0.3769 0.6695 -0.5744
7 H :fyyy 0.0018 -0.2275 -0.3769 0.6695 -0.5744
8 H :fyzz 0.0000 -0.1338 -0.4687 0.7815 -0.3475
9 Cl :py -0.0000 0.5151 -0.7434 -0.7671 1.5900
10 Cl :py -0.0000 1.8190 -3.6082 -3.2244 5.1351
11 Cl :py 0.0000 -1.5033 9.2655 7.2586 -7.5629
12 Cl :py 0.0000 -4.5336 -24.6306 -20.1907 1.5591
13 Cl :py 0.0000 -0.7518 2.2893 1.5555 -1.7213
14 Cl :dyz -0.0000 -0.1292 0.2972 -0.5303 0.3621
15 Cl :dyz 0.0000 1.4718 -1.1302 1.8051 2.7588
16 Cl :dyz -0.0000 2.7507 -0.0770 0.4736 1.9115
17 Cl :fxxy -0.0644 0.0251 0.1296 0.1430 -0.0306
18 Cl :fyyy 0.0215 0.0251 0.1296 0.1430 -0.0306
19 Cl :fyzz -0.0000 -0.1511 0.2910 -0.1163 -0.2397
20 Cl :fxxy 0.6509 0.3814 3.4326 2.6012 -0.6371
21 Cl :fyyy -0.2170 0.3814 3.4326 2.6012 -0.6371
22 Cl :fyzz -0.0000 -1.5893 3.1214 2.9815 -2.4888
23 Cl :g500 -0.0058 -0.0817 0.1311 -0.2228 0.0615
24 Cl :g500 0.0019 -0.0817 0.1311 -0.2228 0.0615
25 Cl :g500 -0.0000 0.0962 0.0927 -0.1533 0.2915
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0057 0.0126 0.0050 -0.1472 0.0000 -0.0109 -0.0673
2 H :dxy -0.0204 -0.1115 0.0669 1.8505 0.0000 0.0187 -0.3067
3 H :fxyz 0.0008 -0.0043 0.0221 0.1081 0.0000 -0.0106 -0.1210
4 Cl :dxy 0.1392 -0.9073 0.0566 -0.2146 0.0000 -0.3716 0.0052
5 Cl :dxy 0.0968 1.5834 -0.1068 0.1587 -0.0000 -2.4487 0.0858
6 Cl :dxy 0.9772 1.0452 -0.0504 -0.3383 0.0000 -0.6102 0.0289
7 Cl :fxyz 0.0006 0.0005 -0.0902 0.0340 0.0000 0.0399 1.1201
8 Cl :fxyz -0.0283 -0.0055 1.0943 1.0515 0.0000 -0.0134 -0.8226
9 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 -0.2887 0.4422 -0.0359
10 Cl :g500 -0.0156 -0.2948 0.0192 -0.0621 0.2887 0.4422 -0.0359
11 Cl :g500 -0.0090 -0.2825 -0.0110 -0.1789 0.0000 0.3118 0.2844
Orbital 8 9 10
1 H :dxy 0.0071 -0.4858 1.1158
2 H :dxy -1.3932 1.7169 0.0678
3 H :fxyz -0.2031 1.5132 0.6877
4 Cl :dxy -0.0367 -0.0564 -2.9943
5 Cl :dxy -0.2045 -1.0470 9.8331
6 Cl :dxy 0.1323 -0.1366 -0.0400
7 Cl :fxyz -0.5001 0.8310 0.6960
8 Cl :fxyz -0.5588 0.5945 -0.0092
9 Cl :g500 -0.0428 0.0906 -0.9855
10 Cl :g500 -0.0428 0.0906 -0.9855
11 Cl :g500 1.0056 -0.4791 -1.4155
Total CPU time used in SIRIUS : 1.40 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Thu Jan 23 07:29:26 2020
Host name : nazare034.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8113
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5634
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0362
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0240
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0240
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.0624068544235001
Iter. 1: Coupled cluster CC2 energy : -460.0623836029854488
Iter. 2: Coupled cluster CC2 energy : -460.0628768685622845
Iter. 3: Coupled cluster CC2 energy : -460.0629366483487956
Iter. 4: Coupled cluster CC2 energy : -460.0629312651637974
Iter. 5: Coupled cluster CC2 energy : -460.0629310558675229
Iter. 6: Coupled cluster CC2 energy : -460.0629312572460208
Iter. 7: Coupled cluster CC2 energy : -460.0629312421893360
Iter. 8: Coupled cluster CC2 energy : -460.0629312402081723
CC2 energy converged to within 0.10D-07 is -460.062931240208
Final 2-norm of the CC vector function: 5.40815447D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8391020745
Total MP2 energy: -460.0624068544
Total CC2 energy: -460.0629312402
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5238699222 14.2552257301
2 0.5623745455 15.3029898264
3 0.5704912725 15.5238572056
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.539061317969981
@@ 1 2 -459.500556694747843
@@ 1 3 -459.492439967664950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6736 %
Double Excitation Contribution : 2.3264 %
||T1||/||T2|| : 6.4796
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 | 87 | | -0.695012 |
| 3 3 | 1 1 | 110 | | 0.695012 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047773 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197660
Printed all double excitations greater than 0.030505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4744 %
Double Excitation Contribution : 3.5256 %
||T1||/||T2|| : 5.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.851256 |
| 2 2 | 1 1 | 87 | | -0.323648 |
| 3 3 | 1 1 | 110 | | -0.323648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.043536 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.054078 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.054078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4396 %
Double Excitation Contribution : 3.5604 %
||T1||/||T2|| : 5.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.454037 |
| 1 1 | 2 2 | 45 | | -0.259454 |
| 2 2 | 1 1 | 87 | | 0.577972 |
| 3 3 | 1 1 | 110 | | 0.577972 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.042638 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.065873 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.042638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037738
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4904096663 13.3447258503
2 0.5117930966 13.9265985876
3 0.5151431698 14.0177587171
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.572521573895415
@@ 1 2 -459.551138143606693
@@ 1 3 -459.547788070389288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4282 %
Double Excitation Contribution (+/-): 0.2317 % / 0.3401 %
||T1||/||T2|| : 13.1866
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 | 87 | | 0.670591 |
| 3 3 | 1 1 | 110 | | 0.670591 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2471 %
Double Excitation Contribution (+/-): 0.1855 % / 0.5674 %
||T1||/||T2|| : 11.4810
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 | 87 | | 0.696867 |
| 3 3 | 1 1 | 110 | | -0.696867 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4688 %
Double Excitation Contribution (+/-): 0.1622 % / 0.3689 %
||T1||/||T2|| : 13.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.666495 |
| 3 3 | 2 1 | 111 | | -0.666495 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.003449 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.003591 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004513 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003968 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003135 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.007068 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | 0.004879 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003706 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003049 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.004748 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003095 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (-) 4140 | 0.003160 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005223 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004480 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004595 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003530 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004357 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.003731 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.005034 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.003724 |
| 2 1 2 1 | 2 5 1 2 | 88 48 | (+) 3876 | -0.003070 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.003097 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003651 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003356 |
| 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.003116 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004112 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.003449 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.003591 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004513 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003968 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003135 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.007068 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | -0.004879 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003706 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003049 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.004748 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003095 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (-) 6486 | 0.003160 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005223 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004480 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004595 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003530 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004357 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.003731 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.005034 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.003724 |
| 3 1 3 1 | 2 5 1 2 | 111 48 | (+) 6153 | 0.003070 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.003097 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003651 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003356 |
| 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.003116 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004112 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.010014 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | 0.003294 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005033 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006767 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004977 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007284 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004650 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | 0.002980 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004977 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007284 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007176 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003220 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004058 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004721 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007176 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003220 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004058 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003519 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004650 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | -0.002980 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003519 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004721 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.010014 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | 0.003294 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005033 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003788 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004524 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004335 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003569 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004660 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.003140 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.011267 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.005390 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.007074 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.003300 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.003572 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007135 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003007 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004879 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.011267 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.005390 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (+) 12808 | -0.003070 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007074 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.003572 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | 0.003116 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.007135 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003741 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010377 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003432 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010377 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003432 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003741 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003788 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004524 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004335 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004879 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.011267 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.005390 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (+) 14934 | -0.003070 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007074 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.003572 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | 0.003116 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.007135 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003569 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004660 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.003140 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.011267 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.005390 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.007074 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.003300 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.003572 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007135 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003007 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003741 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.002915
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3770612189 10.2603576991
2 0.4494174325 12.2292704266
3 0.4992741584 13.5859409502
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.685870021273900
@@ 2 2 -459.613513807701565
@@ 2 3 -459.563657081813574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9291 %
Double Excitation Contribution : 3.0709 %
||T1||/||T2|| : 5.6182
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 | 47 | | 0.967827 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.076267 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.058175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4535 %
Double Excitation Contribution : 2.5465 %
||T1||/||T2|| : 6.1863
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 | 48 | | 0.761260 |
| 1 2 | 3 1 | 49 | | -0.557531 |
| 1 2 | 4 1 | 50 | | -0.217924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.035126 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.036055 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.045124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0668 %
Double Excitation Contribution : 2.9332 %
||T1||/||T2|| : 5.7526
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 | 48 | | 0.601933 |
| 1 2 | 3 1 | 49 | | 0.751398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.040275 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.052297 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.037830 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.048474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034253
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3675788957 10.0023305591
2 0.4124643498 11.2237258965
3 0.4884530470 13.2914835305
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.695352344479886
@@ 2 2 -459.650466890366374
@@ 2 3 -459.574478193204243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.2540 % / 0.6690 %
||T1||/||T2|| : 10.3604
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 | 47 | | 0.967445 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031154 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.022500 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.028560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4021 %
Double Excitation Contribution (+/-): 0.1433 % / 0.4546 %
||T1||/||T2|| : 12.8939
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 | 48 | | -0.634029 |
| 1 2 | 3 1 | 49 | | 0.678612 |
| 1 2 | 4 1 | 50 | | 0.293044 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.016070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1264 %
Double Excitation Contribution (+/-): 0.2286 % / 0.6450 %
||T1||/||T2|| : 10.6522
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 | 48 | | 0.736594 |
| 1 2 | 3 1 | 49 | | 0.634965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.020330 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022932 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018693
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3770612189 10.2603576991
2 0.4494174325 12.2292704266
3 0.4992741584 13.5859409502
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.685870021273900
@@ 3 2 -459.613513807701565
@@ 3 3 -459.563657081813631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9291 %
Double Excitation Contribution : 3.0709 %
||T1||/||T2|| : 5.6182
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 | 58 | | 0.967827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.058175 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.076267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4535 %
Double Excitation Contribution : 2.5465 %
||T1||/||T2|| : 6.1863
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 | 59 | | 0.761260 |
| 1 3 | 3 1 | 60 | | -0.557531 |
| 1 3 | 4 1 | 61 | | -0.217924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.036055 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.035126 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.045124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0668 %
Double Excitation Contribution : 2.9332 %
||T1||/||T2|| : 5.7526
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 | 59 | | 0.601933 |
| 1 3 | 3 1 | 60 | | 0.751398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.037830 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.040275 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.048474 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.052297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197045
Printed all double excitations greater than 0.034253
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3675788957 10.0023305591
2 0.4124643498 11.2237258965
3 0.4884530470 13.2914835305
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.695352344479943
@@ 3 2 -459.650466890366374
@@ 3 3 -459.574478193204300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.2540 % / 0.6690 %
||T1||/||T2|| : 10.3604
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 | 58 | | 0.967445 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.028560 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031154 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.022500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4021 %
Double Excitation Contribution (+/-): 0.1433 % / 0.4546 %
||T1||/||T2|| : 12.8939
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 | 59 | | -0.634029 |
| 1 3 | 3 1 | 60 | | 0.678612 |
| 1 3 | 4 1 | 61 | | 0.293044 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.016070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1264 %
Double Excitation Contribution (+/-): 0.2286 % / 0.6450 %
||T1||/||T2|| : 10.6522
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 | 59 | | 0.736594 |
| 1 3 | 3 1 | 60 | | 0.634965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022932 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026673 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.020330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018693
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5238701240 14.2552312209
2 0.5275374475 14.3550241695
3 0.5751777098 15.6513816512
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.539061116184939
@@ 4 2 -459.535393792690400
@@ 4 3 -459.487753530377574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1695 %
Double Excitation Contribution : 2.8305 %
||T1||/||T2|| : 5.8592
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 | 46 | | 0.693215 |
| 3 2 | 1 1 | 23 | | 0.693217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044845 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050445 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044845 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3123 %
Double Excitation Contribution : 2.6877 %
||T1||/||T2|| : 6.0172
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 | 46 | | 0.692842 |
| 3 2 | 1 1 | 23 | | -0.692835 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042197 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042196 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042197 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.032788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6688 %
Double Excitation Contribution : 2.3312 %
||T1||/||T2|| : 6.4727
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 | 47 | | 0.693094 |
| 3 2 | 2 1 | 24 | | -0.693101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007319 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007319 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009712 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.009098 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009711 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.009098 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.006657 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008824 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.012065 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.024604 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.011704 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008624 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.009866 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.006246 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.017120 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.007187 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015238 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.024604 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.011704 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.017120 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.007187 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.015238 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.024603 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.017122 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.011704 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.007188 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.015238 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.006657 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008623 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008824 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.009866 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.012065 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.006246 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.024603 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.017122 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.011704 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.007187 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015238 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.007911 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.012750 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.007912 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.007911 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.012750 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007836 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.012750 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007835 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007835 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007835 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.007913 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.012750 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.012792 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007501 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.009061 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.008055 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.013510 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009332 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009501 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.010848 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016786 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008209 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011093 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008592 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012950 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008308 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.007577 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.012792 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007501 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.010266 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.008503 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.006513 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.010265 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.008667 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.008504 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.006948 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012950 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | 0.007388 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.010265 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.008504 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012280 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.012792 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.007511 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007501 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.022155 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.011342 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011087 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012950 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011129 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009774 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.007648 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012950 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.011799 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.006513 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.008667 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.008504 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.006948 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.011798 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012279 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.012792 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.007511 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007501 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.013508 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009331 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012950 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016786 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011093 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008592 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012950 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | -0.007388 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.009061 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.010266 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.022153 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.011341 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011086 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012950 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.008054 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009501 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.010847 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011128 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008208 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009774 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.007648 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012950 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008308 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.007577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197655
Printed all double excitations greater than 0.006107
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5117934785 13.9266089798
2 0.5287196559 14.3871936969
3 0.5476804286 14.9031425682
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.551137761701455
@@ 4 2 -459.534211584277386
@@ 4 3 -459.515250811562112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2471 %
Double Excitation Contribution (+/-): 0.1855 % / 0.5674 %
||T1||/||T2|| : 11.4811
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 | 46 | | 0.696866 |
| 3 2 | 1 1 | 23 | | 0.696867 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019506 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1357 %
Double Excitation Contribution (+/-): 0.1941 % / 0.6701 %
||T1||/||T2|| : 10.7100
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 | 46 | | 0.699901 |
| 3 2 | 1 1 | 23 | | -0.699900 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024188 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4548 %
Double Excitation Contribution (+/-): 0.1228 % / 0.4224 %
||T1||/||T2|| : 13.5064
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 | 47 | | 0.693622 |
| 3 2 | 2 1 | 24 | | 0.693618 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003653 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003653 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004774 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004446 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004774 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004446 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003311 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004223 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.002996 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.006653 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004155 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005041 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.003707 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003150 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004526 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.011461 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.005644 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003051 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004032 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.007313 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.003428 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.006844 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004525 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.011460 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004032 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.007313 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.005644 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.003428 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.006844 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003311 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004222 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.002996 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.006653 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005041 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.003707 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004155 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003151 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003051 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003268 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005106 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004921 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004195 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.002972 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004252 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004194 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006194 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003859 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006411 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006194 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004864 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.003878 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003859 |
| 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.003078 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003674 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003674 |
| 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.003078 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004921 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003268 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005106 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004327 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005810 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006450 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004206 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.003879 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004524 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003690 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004529 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003389 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005221 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006587 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003404 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003964 |
| 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003168 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005495 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004263 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003184 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004070 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003711 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005771 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003527 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.003153 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (+) 13084 | 0.003054 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.005030 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004263 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003651 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003165 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004190 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (+) 13092 | 0.003155 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.003480 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006390 |
| 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003218 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003385 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.006000 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.005600 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.006306 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003670 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003719 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.011043 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004061 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005138 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004391 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005094 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003915 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | -0.003083 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004540 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.003153 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004263 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003651 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003165 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004190 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (+) 16128 | 0.003155 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.003480 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003218 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004541 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.006000 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.005600 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006306 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003670 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003719 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005772 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006452 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004524 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006390 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004206 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006587 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.003879 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003527 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005495 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004263 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003385 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004327 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005811 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (+) 16120 | -0.003054 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005030 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.011045 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004061 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005138 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004391 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003690 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004529 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003389 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005221 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005094 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003404 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003964 |
| 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003169 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003915 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | -0.003083 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003184 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004070 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002953
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.0629312402081723
Iter. 1: Coupled cluster CCSD energy : -460.0765600545671532
Iter. 2: Coupled cluster CCSD energy : -460.0805857803464960
Iter. 3: Coupled cluster CCSD energy : -460.0805933307084388
Iter. 4: Coupled cluster CCSD energy : -460.0805776585888225
Iter. 5: Coupled cluster CCSD energy : -460.0805770611904677
Iter. 6: Coupled cluster CCSD energy : -460.0805769506143861
Iter. 7: Coupled cluster CCSD energy : -460.0805773978826778
Iter. 8: Coupled cluster CCSD energy : -460.0805773928547069
CCSD energy converged to within 0.10D-07 is -460.080577392855
Final 2-norm of the CC vector function: 1.68262418D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8391020745
Total RSTAR energy: -460.0629312402
Total CCSD energy: -460.0805773929
+--------------------------------------------+
! 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: 21356
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 0.5207145842 14.1693646132
2 0.5576349277 15.1740182663
3 0.5673554513 15.4385271696
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.559862808699791
@@ 1 2 -459.522942465163624
@@ 1 3 -459.513221941531526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7514 %
Double Excitation Contribution : 3.2486 %
||T1||/||T2|| : 5.4573
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 | 87 | | -0.691502 |
| 3 3 | 1 1 | 110 | | 0.691502 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054315 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7407 %
Double Excitation Contribution : 5.2593 %
||T1||/||T2|| : 4.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.920659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.053455 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.057962 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.048047 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057962 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.048047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5368 %
Double Excitation Contribution : 4.4632 %
||T1||/||T2|| : 4.6266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.238385 |
| 1 1 | 2 2 | 45 | | -0.292827 |
| 2 2 | 1 1 | 87 | | 0.627645 |
| 3 3 | 1 1 | 110 | | 0.627645 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.049639 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.071390 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.049639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042253
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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 0.4892247378 13.3124823058
2 0.5097186140 13.8701490442
3 0.5121070644 13.9351420863
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.591352655035848
@@ 1 2 -459.570858778865841
@@ 1 3 -459.568470328445926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2757 %
Double Excitation Contribution (+/-): 0.2738 % / 0.4505 %
||T1||/||T2|| : 11.7077
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 | 87 | | 0.667598 |
| 3 3 | 1 1 | 110 | | 0.667598 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0432 %
Double Excitation Contribution (+/-): 0.1732 % / 0.7836 %
||T1||/||T2|| : 10.1741
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 | 87 | | 0.695566 |
| 3 3 | 1 1 | 110 | | -0.695566 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2621 %
Double Excitation Contribution (+/-): 0.1792 % / 0.5587 %
||T1||/||T2|| : 11.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.663119 |
| 3 3 | 2 1 | 111 | | -0.663119 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.004011 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.004716 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004094 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005306 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004030 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.008925 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | 0.004685 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004623 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.005798 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005039 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003478 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.004697 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005533 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003786 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005439 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004214 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006133 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004486 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.003866 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003576 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003599 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004377 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.004011 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.004716 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004094 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005306 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004030 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.008925 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | -0.004685 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004623 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.005798 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005039 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003478 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.004697 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005533 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003786 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005439 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004214 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006133 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004486 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.003866 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003576 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003599 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004377 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.013185 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006058 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007874 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006105 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008380 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004560 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006105 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008380 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.003704 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007595 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004297 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005095 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007595 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004297 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003675 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004560 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003675 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005095 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.013185 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006058 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004006 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004585 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005134 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004705 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005505 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.004301 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.013868 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007148 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003532 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.009665 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.003851 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.004876 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.008877 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003908 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004685 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013868 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007148 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.009665 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004876 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.008877 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.003912 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.010961 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003762 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010961 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003762 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003912 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004006 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004585 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005134 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004685 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013868 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007148 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.009665 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004876 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.008877 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004705 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005505 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.004301 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.013868 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007148 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003532 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.009665 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.003851 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.004876 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.008877 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003908 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003912 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.003912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.003436
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.3762502041 10.2382888625
2 0.4458944144 12.1334042271
3 0.4962830107 13.5045476819
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.704327188766626
@@ 2 2 -459.634682978461683
@@ 2 3 -459.584294382124710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2344 %
Double Excitation Contribution : 3.7656 %
||T1||/||T2|| : 5.0553
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 | 47 | | 0.962882 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.080818 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3892 %
Double Excitation Contribution : 3.6108 %
||T1||/||T2|| : 5.1667
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 | 48 | | 0.745112 |
| 1 2 | 3 1 | 49 | | -0.565995 |
| 1 2 | 4 1 | 50 | | -0.223354 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.039085 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.049704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0497 %
Double Excitation Contribution : 3.9503 %
||T1||/||T2|| : 4.9310
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 | 48 | | 0.611769 |
| 1 2 | 3 1 | 49 | | 0.735244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.042040 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.059342 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.040572 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.053283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039751
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.3666115282 9.9760071509
2 0.4097638476 11.1502414926
3 0.4862069156 13.2303631857
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.713965864608497
@@ 2 2 -459.670813545247825
@@ 2 3 -459.594370477262657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9210 %
Double Excitation Contribution (+/-): 0.2368 % / 0.8422 %
||T1||/||T2|| : 9.5748
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 | 47 | | 0.965081 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.033604 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.021519 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.029308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1858 %
Double Excitation Contribution (+/-): 0.1470 % / 0.6672 %
||T1||/||T2|| : 11.0374
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 | 48 | | -0.628569 |
| 1 2 | 3 1 | 49 | | 0.680905 |
| 1 2 | 4 1 | 50 | | 0.296383 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.018448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9144 %
Double Excitation Contribution (+/-): 0.2187 % / 0.8668 %
||T1||/||T2|| : 9.5456
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 | 48 | | 0.738867 |
| 1 2 | 3 1 | 49 | | 0.629103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.024311 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020838
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.3762502041 10.2382888625
2 0.4458944144 12.1334042271
3 0.4962830107 13.5045476819
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.704327188766626
@@ 3 2 -459.634682978461683
@@ 3 3 -459.584294382124710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2344 %
Double Excitation Contribution : 3.7656 %
||T1||/||T2|| : 5.0553
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 | 58 | | 0.962882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057767 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.080818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3892 %
Double Excitation Contribution : 3.6108 %
||T1||/||T2|| : 5.1667
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 | 59 | | 0.745112 |
| 1 3 | 3 1 | 60 | | -0.565995 |
| 1 3 | 4 1 | 61 | | -0.223354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.039085 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.049704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0497 %
Double Excitation Contribution : 3.9503 %
||T1||/||T2|| : 4.9310
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 | 59 | | 0.611769 |
| 1 3 | 3 1 | 60 | | 0.735244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.040572 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.042040 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.053283 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.059342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039751
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.3666115282 9.9760071509
2 0.4097638476 11.1502414926
3 0.4862069156 13.2303631857
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.713965864608554
@@ 3 2 -459.670813545247825
@@ 3 3 -459.594370477262771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9210 %
Double Excitation Contribution (+/-): 0.2368 % / 0.8422 %
||T1||/||T2|| : 9.5748
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 | 58 | | 0.965081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.029308 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.033604 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.021519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1858 %
Double Excitation Contribution (+/-): 0.1470 % / 0.6672 %
||T1||/||T2|| : 11.0374
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 | 59 | | -0.628569 |
| 1 3 | 3 1 | 60 | | 0.680905 |
| 1 3 | 4 1 | 61 | | 0.296383 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.018448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9144 %
Double Excitation Contribution (+/-): 0.2187 % / 0.8668 %
||T1||/||T2|| : 9.5456
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 | 59 | | 0.738867 |
| 1 3 | 3 1 | 60 | | 0.629103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.024311 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020838
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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 0.5207142319 14.1693550284
2 0.5244139298 14.2700289275
3 0.5691494921 15.4873455021
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.559863160934924
@@ 4 2 -459.556163463102735
@@ 4 3 -459.511427900767615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1019 %
Double Excitation Contribution : 3.8981 %
||T1||/||T2|| : 4.9652
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 | 46 | | 0.689177 |
| 3 2 | 1 1 | 23 | | 0.689176 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049430 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.058836 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049430 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.058836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3059 %
Double Excitation Contribution : 3.6941 %
||T1||/||T2|| : 5.1059
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 | 46 | | 0.688747 |
| 3 2 | 1 1 | 23 | | -0.688747 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.046571 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.046571 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046571 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.046571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3726 %
Double Excitation Contribution : 3.6274 %
||T1||/||T2|| : 5.1544
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 | 47 | | 0.688019 |
| 3 2 | 2 1 | 24 | | -0.688027 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007659 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.007659 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009143 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010639 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009143 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010639 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.008276 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010660 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.016226 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.029749 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008171 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015485 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011629 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.012622 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.009509 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.022999 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008431 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.010017 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.018569 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029749 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015485 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.022999 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.010017 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.018569 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029749 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.022999 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015485 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.010017 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.018569 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.008276 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011629 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010660 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.012621 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.016226 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.009509 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.029749 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.022999 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008431 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008171 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015485 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.010017 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.018569 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.011821 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.014696 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.011820 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.011821 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.014696 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007904 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.014696 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007904 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007904 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007904 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.011820 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.014696 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018697 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011413 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.011906 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012014 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.014579 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009443 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.009995 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.012301 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018820 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.007806 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011288 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008982 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018346 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009013 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008427 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018697 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011413 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.017077 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011224 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.008041 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.017077 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011475 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011224 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.009141 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018346 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.017077 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011224 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.009961 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.016402 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.018698 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009515 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011413 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.030503 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.015710 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.013671 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018346 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010244 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008108 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.007831 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018346 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.013435 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.008041 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011475 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011224 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.009141 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.013435 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.016402 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.018697 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009515 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011413 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.014578 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009443 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018346 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018819 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011288 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008982 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018346 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.009961 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.011906 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.017077 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.030503 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.015710 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.013671 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018346 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012014 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.009994 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.012301 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010244 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.007806 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008108 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.007831 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018346 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009013 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196339
Printed all double excitations greater than 0.007618
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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 0.5097174041 13.8701161211
2 0.5250481881 14.2872879755
3 0.5438741962 14.7995697138
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.570859988769143
@@ 4 2 -459.555529204741333
@@ 4 3 -459.536703196687085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0431 %
Double Excitation Contribution (+/-): 0.1733 % / 0.7836 %
||T1||/||T2|| : 10.1740
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 | 46 | | 0.695563 |
| 3 2 | 1 1 | 23 | | 0.695564 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.022132 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.022132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8603 %
Double Excitation Contribution (+/-): 0.1862 % / 0.9536 %
||T1||/||T2|| : 9.3134
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 | 46 | | 0.698775 |
| 3 2 | 1 1 | 23 | | -0.698775 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028323 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2138 %
Double Excitation Contribution (+/-): 0.1279 % / 0.6583 %
||T1||/||T2|| : 11.2334
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 | 47 | | 0.692545 |
| 3 2 | 2 1 | 24 | | 0.692545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003888 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003888 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005034 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005457 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005034 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005457 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004260 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004863 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004161 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007348 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005166 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005489 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004028 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004338 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.014947 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.007822 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003782 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004377 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.010794 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.004993 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.008840 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004338 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.014947 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004377 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.010794 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.007822 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.004993 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.008840 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004260 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004863 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004161 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007348 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005489 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004028 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005166 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003782 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005622 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005151 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006379 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004249 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.004617 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006379 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.007494 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004229 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006274 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.007494 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005244 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004153 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004229 |
| 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.003790 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003758 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003758 |
| 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.003790 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005151 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005622 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005806 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006061 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004007 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007529 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004519 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003654 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004811 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005059 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.006254 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006992 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003637 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004059 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005779 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004645 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004768 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004392 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004913 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004047 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (+) 13084 | 0.003583 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.008799 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005751 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.003826 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005777 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004618 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009339 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008321 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.005826 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.009669 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004820 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005756 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.015132 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005407 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006443 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005984 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005104 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003793 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004859 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004047 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005751 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.003826 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005777 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004618 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004859 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008321 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.005826 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.009669 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004820 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005756 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004913 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007529 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003654 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004811 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009339 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004519 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006992 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005779 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004645 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005806 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006061 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (+) 16120 | -0.003583 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.008799 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.015132 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005407 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006443 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005984 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004007 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005059 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.006254 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005104 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003637 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004059 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003793 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004768 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.003547
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.0805773928547069
Iter. 1: Coupled cluster CC3 energy : -460.0890672398683705
Iter. 2: Coupled cluster CC3 energy : -460.0895294445231798
Iter. 3: Coupled cluster CC3 energy : -460.0896300308560285
Iter. 4: Coupled cluster CC3 energy : -460.0896314855112905
Iter. 5: Coupled cluster CC3 energy : -460.0896297202943970
Iter. 6: Coupled cluster CC3 energy : -460.0896299683539610
Iter. 7: Coupled cluster CC3 energy : -460.0896300418496025
Iter. 8: Coupled cluster CC3 energy : -460.0896300464207229
CC3 energy converged to within 0.10D-07 is -460.089630046421
Final 2-norm of the CC vector function: 5.09424964D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.8391020745
Total RSTAR energy: -460.0805773929
Total CC3 energy: -460.0896300464
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.567355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5188689372 14.1191420044
2 0.5546855554 15.0937617633
3 0.5639970001 15.3471390617
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.570761109232933
@@ 1 2 -459.534944491035276
@@ 1 3 -459.525633046369308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2121 %
Double Excitation Contribution : 3.7879 %
||T1||/||T2|| : 5.0399
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 | 87 | | -0.689617 |
| 3 3 | 1 1 | 110 | | 0.689617 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060243 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3199 %
Double Excitation Contribution : 6.6801 %
||T1||/||T2|| : 3.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061785 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070136 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.056266 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070136 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.056266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5522 %
Double Excitation Contribution : 5.4478 %
||T1||/||T2|| : 4.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.198335 |
| 1 1 | 2 2 | 45 | | -0.281969 |
| 2 2 | 1 1 | 87 | | 0.634135 |
| 3 3 | 1 1 | 110 | | 0.634135 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056684 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.086535 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.056684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194476
Printed all double excitations greater than 0.046681
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= 0.563997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518870 14.119183
2 0.554686 15.093786
3 0.563997 15.347148
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.525632720620536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2121 %
Double Excitation Contribution : 3.7879 %
||T1||/||T2|| : 5.0399
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 | 87 | | -0.689617 |
| 3 3 | 1 1 | 110 | | 0.689617 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060243 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3200 %
Double Excitation Contribution : 6.6800 %
||T1||/||T2|| : 3.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919431 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061784 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070135 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.056266 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070135 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.056266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5520 %
Double Excitation Contribution : 5.4480 %
||T1||/||T2|| : 4.1660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.198402 |
| 1 1 | 2 2 | 45 | | -0.281969 |
| 2 2 | 1 1 | 87 | | 0.634123 |
| 3 3 | 1 1 | 110 | | 0.634123 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.056683 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.086534 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.056683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194476
Printed all double excitations greater than 0.046682
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= 0.554686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518875 14.119296
2 0.554701 15.094189
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.534928782197710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2121 %
Double Excitation Contribution : 3.7879 %
||T1||/||T2|| : 5.0399
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 | 87 | | -0.689617 |
| 3 3 | 1 1 | 110 | | 0.689617 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060243 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3269 %
Double Excitation Contribution : 6.6731 %
||T1||/||T2|| : 3.7397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061744 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070066 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.056228 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070066 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.056228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.193212
Printed all double excitations greater than 0.051665
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518925 14.120674
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.570704791236892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2228 %
Double Excitation Contribution : 3.7772 %
||T1||/||T2|| : 5.0472
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 | 87 | | -0.689655 |
| 3 3 | 1 1 | 110 | | 0.689655 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060108 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196186
Printed all double excitations greater than 0.038870
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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= 0.512107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4886601280 13.2971184902
2 0.5083398052 13.8326297491
3 0.5118766702 13.9288727417
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.600969918455405
@@ 1 2 -459.581290241198587
@@ 1 3 -459.577753376193186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1522 %
Double Excitation Contribution (+/-): 0.3399 % / 0.5079 %
||T1||/||T2|| : 10.8145
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 | 87 | | 0.668178 |
| 3 3 | 1 1 | 110 | | 0.668178 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8590 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9338 %
||T1||/||T2|| : 9.3082
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 | 87 | | 0.695147 |
| 3 3 | 1 1 | 110 | | -0.695147 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1657 %
Double Excitation Contribution (+/-): 0.2054 % / 0.6289 %
||T1||/||T2|| : 10.9023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.663602 |
| 3 3 | 2 1 | 111 | | -0.663602 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.004398 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.005210 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004522 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005893 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004228 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.009649 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | 0.005020 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004860 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003775 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006523 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005774 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003857 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005181 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005953 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003990 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005606 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004547 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006571 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004646 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.003686 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004082 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003918 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003767 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004627 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.004398 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.005210 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004522 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005893 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004228 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.009649 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | -0.005020 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004860 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003775 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006523 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005774 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003857 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005181 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005953 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003990 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005606 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004547 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006571 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004646 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.003686 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004082 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003918 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003767 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004627 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014558 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006350 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008808 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.007179 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009621 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004787 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.007179 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009621 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.004086 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008324 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004613 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005337 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008324 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004613 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003837 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004787 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003837 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005337 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014558 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006350 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004065 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004822 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005257 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005024 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005997 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.004547 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.014842 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007421 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003935 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.010540 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.004095 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005057 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.009198 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004041 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.005020 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.014842 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007421 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010540 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005057 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009198 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.004015 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.011535 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003859 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011535 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003859 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.004015 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004065 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004822 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005257 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.005020 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.014842 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007421 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010540 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005057 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009198 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005024 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005997 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.004547 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.014842 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007421 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003935 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.010540 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.004095 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005057 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.009198 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004041 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.004015 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.004015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.003654
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= 0.511877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488660 13.297117
2 0.508340 13.832628
3 0.511877 13.928874
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.577753336113290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1522 %
Double Excitation Contribution (+/-): 0.3399 % / 0.5079 %
||T1||/||T2|| : 10.8145
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 | 87 | | 0.668178 |
| 3 3 | 1 1 | 110 | | 0.668178 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8590 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9338 %
||T1||/||T2|| : 9.3082
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 | 87 | | 0.695147 |
| 3 3 | 1 1 | 110 | | -0.695147 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1657 %
Double Excitation Contribution (+/-): 0.2054 % / 0.6289 %
||T1||/||T2|| : 10.9023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.663602 |
| 3 3 | 2 1 | 111 | | -0.663602 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | 0.004398 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.005210 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004522 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005893 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004228 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | 0.009649 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | 0.005020 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004860 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003775 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006523 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005774 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003857 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005181 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005953 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003990 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005606 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004547 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006571 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | (-) 4325 | 0.004646 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.003686 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004082 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003918 |
| 2 1 2 1 | 5 8 1 2 | 91 51 | (+) 4146 | 0.003767 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | -0.004627 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | 0.004398 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.005210 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004522 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005893 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004228 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | 0.009649 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | -0.005020 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004860 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003775 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006523 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005774 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003857 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005181 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005953 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003990 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005606 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004547 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006571 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | (-) 6717 | 0.004646 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.003686 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004082 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003918 |
| 3 1 3 1 | 5 8 1 2 | 114 51 | (+) 6492 | 0.003767 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | -0.004627 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.014558 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006350 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008808 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.007179 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.009621 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004787 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.007179 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.009621 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.004086 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.008324 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004613 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.005337 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.008324 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004613 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003837 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004787 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003837 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.005337 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.014558 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006350 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.004065 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.004822 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005257 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005024 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005997 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.004547 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.014842 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.007421 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | -0.003935 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.010540 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | (-) 10234 | -0.004095 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005057 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.009198 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004041 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.005020 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.014842 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.007421 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010540 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.005057 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.009198 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | (-) 10425 | -0.004015 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.011535 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003859 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.011535 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003859 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.004015 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.004065 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.004822 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005257 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.005020 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.014842 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.007421 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010540 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.005057 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.009198 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005024 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005997 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.004547 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | 0.014842 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.007421 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | -0.003935 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.010540 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | (-) 15933 | -0.004095 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005057 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.009198 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004041 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.004015 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | (-) 16168 | -0.004015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.003654
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= 0.508340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488659 13.297096
2 0.508339 13.832601
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.581291283925736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1522 %
Double Excitation Contribution (+/-): 0.3399 % / 0.5079 %
||T1||/||T2|| : 10.8145
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 | 87 | | 0.668178 |
| 3 3 | 1 1 | 110 | | 0.668178 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8590 %
Double Excitation Contribution (+/-): 0.2072 % / 0.9338 %
||T1||/||T2|| : 9.3082
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 | 87 | | 0.695147 |
| 3 3 | 1 1 | 110 | | -0.695147 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021364
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488675 13.297520
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.600955159366663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1533 %
Double Excitation Contribution (+/-): 0.3394 % / 0.5073 %
||T1||/||T2|| : 10.8213
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 | 87 | | 0.668186 |
| 3 3 | 1 1 | 110 | | 0.668186 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018404
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.496283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3741139750 10.1801591127
2 0.4444217783 12.0933317601
3 0.4941994419 13.4478508891
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.715516071396848
@@ 2 2 -459.645208268140038
@@ 2 3 -459.595430604548937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4452 %
Double Excitation Contribution : 4.5548 %
||T1||/||T2|| : 4.5776
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 | 47 | | 0.958810 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092012 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.069228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8758 %
Double Excitation Contribution : 4.1242 %
||T1||/||T2|| : 4.8215
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 | 48 | | 0.747312 |
| 1 2 | 3 1 | 49 | | -0.560427 |
| 1 2 | 4 1 | 50 | | -0.220992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.041886 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.044466 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3332 %
Double Excitation Contribution : 4.6668 %
||T1||/||T2|| : 4.5197
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 | 48 | | 0.604687 |
| 1 2 | 3 1 | 49 | | 0.735951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.049378 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066426 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.045903 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.059236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043206
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= 0.494199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374115 10.180178
2 0.444423 12.093378
3 0.494201 13.447884
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.595429394868802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4452 %
Double Excitation Contribution : 4.5548 %
||T1||/||T2|| : 4.5776
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 | 47 | | 0.958810 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092012 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.069228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8758 %
Double Excitation Contribution : 4.1242 %
||T1||/||T2|| : 4.8215
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 | 48 | | 0.747315 |
| 1 2 | 3 1 | 49 | | -0.560423 |
| 1 2 | 4 1 | 50 | | -0.220991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.041886 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.044466 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3332 %
Double Excitation Contribution : 4.6668 %
||T1||/||T2|| : 4.5197
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 | 48 | | 0.604680 |
| 1 2 | 3 1 | 49 | | 0.735957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.049377 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.066426 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.045902 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.059235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043206
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= 0.444423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374167 10.181590
2 0.444482 12.094976
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.645147827095514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4636 %
Double Excitation Contribution : 4.5364 %
||T1||/||T2|| : 4.5874
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 | 47 | | 0.958907 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.091717 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8850 %
Double Excitation Contribution : 4.1150 %
||T1||/||T2|| : 4.8272
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 | 48 | | 0.747383 |
| 1 2 | 3 1 | 49 | | -0.560434 |
| 1 2 | 4 1 | 50 | | -0.220953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.041757 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.044359 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.055964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040571
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374237 10.183502
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.715393230311690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4872 %
Double Excitation Contribution : 4.5128 %
||T1||/||T2|| : 4.5999
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 | 47 | | 0.959028 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.091342 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042487
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.486207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3649863723 9.9317844078
2 0.4092410591 11.1360156937
3 0.4845820327 13.1861478741
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.724643674129368
@@ 2 2 -459.680388987318111
@@ 2 3 -459.605048013682790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6772 %
Double Excitation Contribution (+/-): 0.3024 % / 1.0204 %
||T1||/||T2|| : 8.6371
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 | 47 | | 0.964059 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.038475 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.026364 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.035036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0681 %
Double Excitation Contribution (+/-): 0.1724 % / 0.7595 %
||T1||/||T2|| : 10.3105
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 | 48 | | -0.632648 |
| 1 2 | 3 1 | 49 | | 0.677773 |
| 1 2 | 4 1 | 50 | | 0.294439 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.020946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6861 %
Double Excitation Contribution (+/-): 0.2757 % / 1.0382 %
||T1||/||T2|| : 8.6666
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 | 48 | | 0.735558 |
| 1 2 | 3 1 | 49 | | 0.631273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.024695 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.028529 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.033265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022925
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= 0.484582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364985 9.931746
2 0.409241 11.136021
3 0.484581 13.186122
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.605048964804894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6772 %
Double Excitation Contribution (+/-): 0.3024 % / 1.0204 %
||T1||/||T2|| : 8.6371
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 | 47 | | 0.964059 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.038475 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.026364 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.035036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0681 %
Double Excitation Contribution (+/-): 0.1724 % / 0.7595 %
||T1||/||T2|| : 10.3104
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 | 48 | | -0.632650 |
| 1 2 | 3 1 | 49 | | 0.677771 |
| 1 2 | 4 1 | 50 | | 0.294438 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.020946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6861 %
Double Excitation Contribution (+/-): 0.2757 % / 1.0382 %
||T1||/||T2|| : 8.6666
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 | 48 | | 0.735554 |
| 1 2 | 3 1 | 49 | | 0.631277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.024695 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.028529 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.033265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022925
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= 0.409241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365049 9.933489
2 0.409308 11.137830
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.680322310946849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6855 %
Double Excitation Contribution (+/-): 0.3001 % / 1.0144 %
||T1||/||T2|| : 8.6646
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 | 47 | | 0.964102 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.038287 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.026168 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0709 %
Double Excitation Contribution (+/-): 0.1717 % / 0.7574 %
||T1||/||T2|| : 10.3263
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 | 48 | | -0.632691 |
| 1 2 | 3 1 | 49 | | 0.677772 |
| 1 2 | 4 1 | 50 | | 0.294416 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.020879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019278
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365086 9.934499
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.724543920747294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6898 %
Double Excitation Contribution (+/-): 0.2989 % / 1.0113 %
||T1||/||T2|| : 8.6790
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 | 47 | | 0.964127 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.038194 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.026077 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.034712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022893
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.496283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3741139750 10.1801591127
2 0.4444217783 12.0933317601
3 0.4941994419 13.4478508891
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.715516071396962
@@ 3 2 -459.645208268140095
@@ 3 3 -459.595430604548937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4452 %
Double Excitation Contribution : 4.5548 %
||T1||/||T2|| : 4.5776
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 | 58 | | 0.958810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.069228 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8758 %
Double Excitation Contribution : 4.1242 %
||T1||/||T2|| : 4.8215
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 | 59 | | 0.747312 |
| 1 3 | 3 1 | 60 | | -0.560427 |
| 1 3 | 4 1 | 61 | | -0.220992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.044466 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.041886 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3332 %
Double Excitation Contribution : 4.6668 %
||T1||/||T2|| : 4.5197
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 | 59 | | 0.604687 |
| 1 3 | 3 1 | 60 | | 0.735951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.045903 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.049378 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.059236 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043206
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= 0.494199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374115 10.180178
2 0.444423 12.093378
3 0.494201 13.447884
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.595429394868802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4452 %
Double Excitation Contribution : 4.5548 %
||T1||/||T2|| : 4.5776
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 | 58 | | 0.958810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.069228 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8758 %
Double Excitation Contribution : 4.1242 %
||T1||/||T2|| : 4.8215
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 | 59 | | 0.747315 |
| 1 3 | 3 1 | 60 | | -0.560423 |
| 1 3 | 4 1 | 61 | | -0.220991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.044466 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.041886 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3332 %
Double Excitation Contribution : 4.6668 %
||T1||/||T2|| : 4.5197
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 | 59 | | 0.604680 |
| 1 3 | 3 1 | 60 | | 0.735957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.045902 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.049377 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.059235 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.066426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043206
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= 0.444423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374167 10.181590
2 0.444482 12.094976
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.645147827095684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4636 %
Double Excitation Contribution : 4.5364 %
||T1||/||T2|| : 4.5874
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 | 58 | | 0.958907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068926 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.091717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8850 %
Double Excitation Contribution : 4.1150 %
||T1||/||T2|| : 4.8272
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 | 59 | | 0.747383 |
| 1 3 | 3 1 | 60 | | -0.560434 |
| 1 3 | 4 1 | 61 | | -0.220953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.044359 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.041757 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.055964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040571
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374237 10.183502
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.715393230311747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4872 %
Double Excitation Contribution : 4.5128 %
||T1||/||T2|| : 4.5999
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 | 58 | | 0.959028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068538 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.091342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.195435
Printed all double excitations greater than 0.042487
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.486207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3649863723 9.9317844078
2 0.4092410591 11.1360156937
3 0.4845820327 13.1861478741
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.724643674129425
@@ 3 2 -459.680388987318167
@@ 3 3 -459.605048013683017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6772 %
Double Excitation Contribution (+/-): 0.3024 % / 1.0204 %
||T1||/||T2|| : 8.6371
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 | 58 | | 0.964059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.035036 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.038475 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.026364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0681 %
Double Excitation Contribution (+/-): 0.1724 % / 0.7595 %
||T1||/||T2|| : 10.3105
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 | 59 | | -0.632648 |
| 1 3 | 3 1 | 60 | | 0.677773 |
| 1 3 | 4 1 | 61 | | 0.294439 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.020946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6861 %
Double Excitation Contribution (+/-): 0.2757 % / 1.0382 %
||T1||/||T2|| : 8.6666
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 | 59 | | 0.735558 |
| 1 3 | 3 1 | 60 | | 0.631273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.028529 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.033265 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.024695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022925
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= 0.484582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.364985 9.931746
2 0.409241 11.136021
3 0.484581 13.186122
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.605048964805064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6772 %
Double Excitation Contribution (+/-): 0.3024 % / 1.0204 %
||T1||/||T2|| : 8.6371
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 | 58 | | 0.964059 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.035036 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.038475 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.026364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0681 %
Double Excitation Contribution (+/-): 0.1724 % / 0.7595 %
||T1||/||T2|| : 10.3104
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 | 59 | | -0.632650 |
| 1 3 | 3 1 | 60 | | 0.677771 |
| 1 3 | 4 1 | 61 | | 0.294438 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.020946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6861 %
Double Excitation Contribution (+/-): 0.2757 % / 1.0382 %
||T1||/||T2|| : 8.6666
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 | 59 | | 0.735554 |
| 1 3 | 3 1 | 60 | | 0.631277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.028529 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.033265 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.024695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022925
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= 0.409241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365049 9.933489
2 0.409308 11.137830
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.680322310946963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6855 %
Double Excitation Contribution (+/-): 0.3001 % / 1.0144 %
||T1||/||T2|| : 8.6646
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 | 58 | | 0.964102 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034817 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.038287 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.026168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0709 %
Double Excitation Contribution (+/-): 0.1717 % / 0.7574 %
||T1||/||T2|| : 10.3263
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 | 59 | | -0.632691 |
| 1 3 | 3 1 | 60 | | 0.677772 |
| 1 3 | 4 1 | 61 | | 0.294416 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.020879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019278
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365086 9.934499
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.724543920747408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6898 %
Double Excitation Contribution (+/-): 0.2989 % / 1.0113 %
||T1||/||T2|| : 8.6790
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 | 58 | | 0.964127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.034712 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.038194 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.026077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022893
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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= 0.569149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5188670433 14.1190904700
2 0.5225783510 14.2200802877
3 0.5683337979 15.4651493332
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.570763003089439
@@ 4 2 -459.567051695462737
@@ 4 3 -459.521296248555473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4212 %
Double Excitation Contribution : 4.5788 %
||T1||/||T2|| : 4.5650
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 | 46 | | 0.686776 |
| 3 2 | 1 1 | 23 | | 0.686776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056274 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063725 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056274 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5937 %
Double Excitation Contribution : 4.4063 %
||T1||/||T2|| : 4.6577
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 | 46 | | 0.686313 |
| 3 2 | 1 1 | 23 | | -0.686313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053581 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053581 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053581 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9474 %
Double Excitation Contribution : 4.0526 %
||T1||/||T2|| : 4.8657
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 | 47 | | 0.686713 |
| 3 2 | 2 1 | 24 | | -0.686713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009501 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010853 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009501 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010853 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.008849 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011552 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017063 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.031512 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008410 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015939 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012910 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.014034 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.010066 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.024845 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008903 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.010360 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019263 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.031512 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015939 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.024845 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.010360 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019263 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.031512 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.024845 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015939 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.010360 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019263 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.008849 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012910 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011552 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.014034 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017063 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.010066 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.031512 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.024845 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008903 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008410 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015939 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.010360 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019263 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013131 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015685 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.013131 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.013131 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015685 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.008417 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015685 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.008417 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008417 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008417 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013131 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015685 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.019802 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011813 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013351 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012363 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.017148 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010198 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010888 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.013227 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.020470 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008203 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011868 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009338 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018907 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009360 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008760 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.019802 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011813 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.018521 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011590 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.008707 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.018521 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012299 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011590 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.009437 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018907 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.018521 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011590 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.009902 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017418 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.019802 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009864 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011813 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.033733 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016857 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014320 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018907 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011135 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008414 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018907 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.014050 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.008707 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012299 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011590 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.009437 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.014050 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017418 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.019802 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009864 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011813 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.017148 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010198 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018907 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.020470 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011868 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009338 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018907 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.009902 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013351 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.018521 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.033733 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016857 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014320 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018907 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012363 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010888 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.013226 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011135 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008203 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008414 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018907 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009360 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.008052
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= 0.568334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518868 14.119107
2 0.522579 14.220093
3 0.568334 15.465167
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.521295589684769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4212 %
Double Excitation Contribution : 4.5788 %
||T1||/||T2|| : 4.5650
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 | 46 | | 0.686776 |
| 3 2 | 1 1 | 23 | | 0.686776 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056274 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063725 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056274 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195368
Printed all double excitations greater than 0.042796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5937 %
Double Excitation Contribution : 4.4063 %
||T1||/||T2|| : 4.6577
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 | 46 | | 0.686313 |
| 3 2 | 1 1 | 23 | | -0.686313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053581 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053581 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053581 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9474 %
Double Excitation Contribution : 4.0526 %
||T1||/||T2|| : 4.8657
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 | 47 | | 0.686713 |
| 3 2 | 2 1 | 24 | | -0.686713 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009501 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010853 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009501 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010853 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.008849 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011552 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.017063 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.031512 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008410 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.015939 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012910 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.014034 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.010066 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.024845 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | -0.008903 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.010360 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019263 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.031512 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.015939 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.024845 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.010360 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019263 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.031512 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.024845 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.015939 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.010360 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019263 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.008849 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012910 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011552 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.014034 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.017063 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | -0.010066 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.031512 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.024845 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | 0.008903 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008410 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.015939 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.010360 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019263 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013131 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015685 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.013131 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.013131 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015685 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.008417 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015685 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.008417 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008417 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008417 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013131 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015685 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.019802 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.011813 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013351 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.012363 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.017148 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010198 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.010888 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.013227 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.020470 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.008203 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011868 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009338 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018907 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009360 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.008760 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.019802 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.011813 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.018521 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.011590 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.008707 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.018521 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012299 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.011590 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | -0.009437 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018907 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.018521 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.011590 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | 0.009902 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017418 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.019802 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009864 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011813 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.033733 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016857 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014320 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018907 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011135 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008414 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018907 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.014050 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.008707 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012299 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.011590 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | 0.009437 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.014050 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017418 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.019802 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009864 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011813 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.017148 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010198 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018907 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.020470 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011868 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009338 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018907 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | -0.009902 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013351 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.018521 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.033733 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016857 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014320 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018907 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.012363 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.010888 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.013226 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011135 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.008203 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008414 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018907 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009360 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.008760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195905
Printed all double excitations greater than 0.008052
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= 0.522579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518921 14.120557
2 0.522624 14.221321
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.567006113930290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4346 %
Double Excitation Contribution : 4.5654 %
||T1||/||T2|| : 4.5721
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 | 46 | | 0.686825 |
| 3 2 | 1 1 | 23 | | 0.686825 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056130 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063612 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056130 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6068 %
Double Excitation Contribution : 4.3932 %
||T1||/||T2|| : 4.6650
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 | 46 | | 0.686362 |
| 3 2 | 1 1 | 23 | | -0.686362 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053440 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053440 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053440 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195558
Printed all double excitations greater than 0.041920
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518924 14.120631
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.570706404282987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4346 %
Double Excitation Contribution : 4.5654 %
||T1||/||T2|| : 4.5721
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 | 46 | | 0.686825 |
| 3 2 | 1 1 | 23 | | 0.686825 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.056130 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063612 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.056130 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195381
Printed all double excitations greater than 0.042734
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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= 0.543874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5083114906 13.8318592704
2 0.5235804756 14.2473494877
3 0.5437363058 14.7958175252
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.581318555772441
@@ 4 2 -459.566049570772350
@@ 4 3 -459.545893740652843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8566 %
Double Excitation Contribution (+/-): 0.2076 % / 0.9357 %
||T1||/||T2|| : 9.2984
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 | 46 | | 0.695137 |
| 3 2 | 1 1 | 23 | | 0.695137 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025663 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6419 %
Double Excitation Contribution (+/-): 0.2270 % / 1.1311 %
||T1||/||T2|| : 8.5224
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 | 46 | | 0.698061 |
| 3 2 | 1 1 | 23 | | -0.698061 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031006 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1147 %
Double Excitation Contribution (+/-): 0.1474 % / 0.7379 %
||T1||/||T2|| : 10.5807
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 | 47 | | 0.692760 |
| 3 2 | 2 1 | 24 | | 0.692760 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003915 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003915 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005190 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005566 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005190 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005566 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004484 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005237 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004362 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007793 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005327 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.006033 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004326 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004568 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015851 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008073 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003935 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004698 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.011702 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005161 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009164 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004568 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015851 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004698 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.011702 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008073 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005161 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009164 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004484 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005237 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004362 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007793 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.006033 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004326 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005327 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003935 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005866 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005419 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.007144 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005051 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005298 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.007144 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008064 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004401 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006896 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008064 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005589 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004392 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004401 |
| 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.003947 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003954 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003954 |
| 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.003947 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005419 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005866 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006499 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006856 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004168 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008637 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004951 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003936 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005138 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003901 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005491 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003839 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.006718 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007649 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003881 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004266 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006079 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004819 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004941 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004562 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005888 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003970 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003788 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004372 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (+) 13084 | 0.003923 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.009599 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006137 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003779 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.004016 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005988 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004757 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009649 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008836 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006203 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010322 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005005 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005989 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016872 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005880 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006802 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006211 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005494 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003864 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005106 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004372 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006137 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003779 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.004016 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005988 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004757 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005106 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003970 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008836 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006203 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010322 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005005 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005989 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005888 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008637 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003936 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005138 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009649 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004951 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007649 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003788 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006079 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004819 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006499 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006856 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (+) 16120 | -0.003923 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.009599 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016872 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005880 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006802 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006211 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004168 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003901 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005491 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003839 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.006718 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005494 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003881 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004266 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003864 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004941 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.003764
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= 0.543736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508311 13.831858
2 0.523580 14.247348
3 0.543736 14.795818
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.545893713922965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8566 %
Double Excitation Contribution (+/-): 0.2076 % / 0.9357 %
||T1||/||T2|| : 9.2984
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 | 46 | | 0.695137 |
| 3 2 | 1 1 | 23 | | 0.695137 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025663 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6419 %
Double Excitation Contribution (+/-): 0.2270 % / 1.1311 %
||T1||/||T2|| : 8.5224
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 | 46 | | 0.698061 |
| 3 2 | 1 1 | 23 | | -0.698061 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031006 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1147 %
Double Excitation Contribution (+/-): 0.1474 % / 0.7379 %
||T1||/||T2|| : 10.5807
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 | 47 | | 0.692760 |
| 3 2 | 2 1 | 24 | | 0.692760 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003915 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003915 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005190 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005566 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005190 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005566 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004484 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005237 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | -0.004362 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007793 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005327 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.006033 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004326 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.004568 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.015851 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008073 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003935 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004698 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.011702 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | 0.005161 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009164 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.004568 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.015851 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004698 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.011702 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008073 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | -0.005161 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009164 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004484 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005237 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.004362 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007793 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.006033 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004326 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005327 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003935 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005866 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005419 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.007144 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005051 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.005298 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.007144 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008064 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004401 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006896 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008064 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005589 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.004392 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004401 |
| 4 1 2 2 | 5 24 1 1 | 51 70 | (-) 6951 | 0.003947 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003954 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003954 |
| 1 1 3 2 | 2 16 1 1 | 59 62 | (-) 6159 | 0.003947 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005419 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005866 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006499 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006856 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.004168 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008637 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004951 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (-) 13148 | 0.003936 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005138 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003901 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005491 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003839 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.006718 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007649 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003881 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.004266 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006079 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004819 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004941 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004562 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005888 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003970 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003788 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004372 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (+) 13084 | 0.003923 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.009599 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006137 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003779 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.004016 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.005988 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | -0.004757 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009649 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008836 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006203 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010322 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005005 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005989 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016872 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005880 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006802 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006211 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005494 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003864 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005106 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004372 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006137 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003779 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.004016 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.005988 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | -0.004757 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005106 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003970 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008836 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006203 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010322 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005005 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005989 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005888 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008637 |
| 3 2 2 2 | 19 5 1 1 | 41 91 | (-) 16161 | 0.003936 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005138 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009649 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004951 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007649 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003788 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006079 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004819 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006499 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006856 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (+) 16120 | -0.003923 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.009599 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016872 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005880 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006802 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006211 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.004168 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003901 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005491 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003839 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.006718 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005494 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003881 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.004266 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003864 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004941 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.003764
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= 0.523580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508306 13.831699
2 0.523601 14.247903
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.566029212050466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8566 %
Double Excitation Contribution (+/-): 0.2076 % / 0.9357 %
||T1||/||T2|| : 9.2984
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 | 46 | | 0.695137 |
| 3 2 | 1 1 | 23 | | 0.695137 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025663 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6436 %
Double Excitation Contribution (+/-): 0.2267 % / 1.1297 %
||T1||/||T2|| : 8.5279
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 | 46 | | 0.698067 |
| 3 2 | 1 1 | 23 | | -0.698067 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030978 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023293
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508343 13.832727
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.581286666639016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8591 %
Double Excitation Contribution (+/-): 0.2071 % / 0.9338 %
||T1||/||T2|| : 9.3086
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 | 46 | | 0.695147 |
| 3 2 | 1 1 | 23 | | 0.695147 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025615 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021363
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.8391020745
Total MP2 energy: -460.0624068544
Total CC2 energy: -460.0629312402
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5238699 | 14.25523 | 114976.157 | 97.67 |
| ^1A1 | 2 | 0.5623745 | 15.30299 | 123426.945 | 96.47 |
| ^1A1 | 3 | 0.5704913 | 15.52386 | 125208.361 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4904097 | 13.34473 | 107632.480 | 99.43 |
| ^3A1 | 2 | 0.5117931 | 13.92660 | 112325.600 | 99.25 |
| ^3A1 | 3 | 0.5151432 | 14.01776 | 113060.856 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3770612 | 10.26036 | 82755.371 | 96.93 |
| ^1B1 | 2 | 0.4494174 | 12.22927 | 98635.724 | 97.45 |
| ^1B1 | 3 | 0.4992742 | 13.58594 | 109578.011 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3675789 | 10.00233 | 80674.242 | 99.08 |
| ^3B1 | 2 | 0.4124643 | 11.22373 | 90525.460 | 99.40 |
| ^3B1 | 3 | 0.4884530 | 13.29148 | 107203.051 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3770612 | 10.26036 | 82755.371 | 96.93 |
| ^1B2 | 2 | 0.4494174 | 12.22927 | 98635.724 | 97.45 |
| ^1B2 | 3 | 0.4992742 | 13.58594 | 109578.011 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3675789 | 10.00233 | 80674.242 | 99.08 |
| ^3B2 | 2 | 0.4124643 | 11.22373 | 90525.460 | 99.40 |
| ^3B2 | 3 | 0.4884530 | 13.29148 | 107203.051 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5238701 | 14.25523 | 114976.201 | 97.17 |
| ^1A2 | 2 | 0.5275374 | 14.35502 | 115781.086 | 97.31 |
| ^1A2 | 3 | 0.5751777 | 15.65138 | 126236.915 | 97.67 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5117935 | 13.92661 | 112325.684 | 99.25 |
| ^3A2 | 2 | 0.5287197 | 14.38719 | 116040.551 | 99.14 |
| ^3A2 | 3 | 0.5476804 | 14.90314 | 120201.959 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5390613180
2 ^1A1 -459.5005566947
3 ^1A1 -459.4924399677
1 ^3A1 -459.5725215739
2 ^3A1 -459.5511381436
3 ^3A1 -459.5477880704
1 ^1B1 -459.6858700213
2 ^1B1 -459.6135138077
3 ^1B1 -459.5636570818
1 ^3B1 -459.6953523445
2 ^3B1 -459.6504668904
3 ^3B1 -459.5744781932
1 ^1B2 -459.6858700213
2 ^1B2 -459.6135138077
3 ^1B2 -459.5636570818
1 ^3B2 -459.6953523445
2 ^3B2 -459.6504668904
3 ^3B2 -459.5744781932
1 ^1A2 -459.5390611162
2 ^1A2 -459.5353937927
3 ^1A2 -459.4877535304
1 ^3A2 -459.5511377617
2 ^3A2 -459.5342115843
3 ^3A2 -459.5152508116
Total SCF energy: -459.8391020745
Total RSTAR energy: -460.0629312402
Total CCSD energy: -460.0805773929
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5207146 | 14.16936 | 114283.640 | 96.75 |
| ^1A1 | 2 | 0.5576349 | 15.17402 | 122386.719 | 94.74 |
| ^1A1 | 3 | 0.5673555 | 15.43853 | 124520.127 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4892247 | 13.31248 | 107372.418 | 99.28 |
| ^3A1 | 2 | 0.5097186 | 13.87015 | 111870.304 | 99.04 |
| ^3A1 | 3 | 0.5121071 | 13.93514 | 112394.508 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3762502 | 10.23829 | 82577.374 | 96.23 |
| ^1B1 | 2 | 0.4458944 | 12.13340 | 97862.511 | 96.39 |
| ^1B1 | 3 | 0.4962830 | 13.50455 | 108921.530 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3666115 | 9.97601 | 80461.929 | 98.92 |
| ^3B1 | 2 | 0.4097638 | 11.15024 | 89932.769 | 99.19 |
| ^3B1 | 3 | 0.4862069 | 13.23036 | 106710.083 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3762502 | 10.23829 | 82577.374 | 96.23 |
| ^1B2 | 2 | 0.4458944 | 12.13340 | 97862.511 | 96.39 |
| ^1B2 | 3 | 0.4962830 | 13.50455 | 108921.530 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3666115 | 9.97601 | 80461.929 | 98.92 |
| ^3B2 | 2 | 0.4097638 | 11.15024 | 89932.769 | 99.19 |
| ^3B2 | 3 | 0.4862069 | 13.23036 | 106710.083 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5207142 | 14.16936 | 114283.563 | 96.10 |
| ^1A2 | 2 | 0.5244139 | 14.27003 | 115095.553 | 96.31 |
| ^1A2 | 3 | 0.5691495 | 15.48735 | 124913.874 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5097174 | 13.87012 | 111870.038 | 99.04 |
| ^3A2 | 2 | 0.5250482 | 14.28729 | 115234.756 | 98.86 |
| ^3A2 | 3 | 0.5438742 | 14.79957 | 119366.588 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5598628087
2 ^1A1 -459.5229424652
3 ^1A1 -459.5132219415
1 ^3A1 -459.5913526550
2 ^3A1 -459.5708587789
3 ^3A1 -459.5684703284
1 ^1B1 -459.7043271888
2 ^1B1 -459.6346829785
3 ^1B1 -459.5842943821
1 ^3B1 -459.7139658646
2 ^3B1 -459.6708135452
3 ^3B1 -459.5943704773
1 ^1B2 -459.7043271888
2 ^1B2 -459.6346829785
3 ^1B2 -459.5842943821
1 ^3B2 -459.7139658646
2 ^3B2 -459.6708135452
3 ^3B2 -459.5943704773
1 ^1A2 -459.5598631609
2 ^1A2 -459.5561634631
3 ^1A2 -459.5114279008
1 ^3A2 -459.5708599888
2 ^3A2 -459.5555292047
3 ^3A2 -459.5367031967
Total SCF energy: -459.8391020745
Total RSTAR energy: -460.0805773929
Total CC3 energy: -460.0896300464
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5189253 | 14.12067 | 113890.928 | 96.22 |
| ^1A1 | 2 | 0.5547013 | 15.09419 | 121742.854 | 93.33 |
| ^1A1 | 3 | 0.5639973 | 15.34715 | 123783.104 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4886749 | 13.29752 | 107251.740 | 99.15 |
| ^3A1 | 2 | 0.5083388 | 13.83260 | 111567.461 | 98.86 |
| ^3A1 | 3 | 0.5118767 | 13.92887 | 112343.951 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3742368 | 10.18350 | 82135.487 | 95.49 |
| ^1B1 | 2 | 0.4444822 | 12.09498 | 97552.570 | 95.89 |
| ^1B1 | 3 | 0.4942007 | 13.44788 | 108464.505 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3650861 | 9.93450 | 80127.142 | 98.69 |
| ^3B1 | 2 | 0.4093077 | 11.13783 | 89832.664 | 99.07 |
| ^3B1 | 3 | 0.4845811 | 13.18612 | 106353.253 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3742368 | 10.18350 | 82135.487 | 95.49 |
| ^1B2 | 2 | 0.4444822 | 12.09498 | 97552.570 | 95.89 |
| ^1B2 | 3 | 0.4942007 | 13.44788 | 108464.505 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3650861 | 9.93450 | 80127.142 | 98.69 |
| ^3B2 | 2 | 0.4093077 | 11.13783 | 89832.664 | 99.07 |
| ^3B2 | 3 | 0.4845811 | 13.18612 | 106353.253 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5189236 | 14.12063 | 113890.574 | 95.43 |
| ^1A2 | 2 | 0.5226239 | 14.22132 | 114702.694 | 95.61 |
| ^1A2 | 3 | 0.5683345 | 15.46517 | 124734.994 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5083434 | 13.83273 | 111568.475 | 98.86 |
| ^3A2 | 2 | 0.5236008 | 14.24790 | 114917.099 | 98.64 |
| ^3A2 | 3 | 0.5437363 | 14.79582 | 119336.330 | 99.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5707047912
2 ^1A1 -459.5349287822
3 ^1A1 -459.5256327206
1 ^3A1 -459.6009551594
2 ^3A1 -459.5812912839
3 ^3A1 -459.5777533361
1 ^1B1 -459.7153932303
2 ^1B1 -459.6451478271
3 ^1B1 -459.5954293949
1 ^3B1 -459.7245439207
2 ^3B1 -459.6803223109
3 ^3B1 -459.6050489648
1 ^1B2 -459.7153932303
2 ^1B2 -459.6451478271
3 ^1B2 -459.5954293949
1 ^3B2 -459.7245439207
2 ^3B2 -459.6803223109
3 ^3B2 -459.6050489648
1 ^1A2 -459.5707064043
2 ^1A2 -459.5670061139
3 ^1A2 -459.5212955897
1 ^3A2 -459.5812866666
2 ^3A2 -459.5660292121
3 ^3A2 -459.5458937139
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6929.213 1749.176
Date and time (Linux) : Thu Jan 23 07:58:35 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 55 minutes 33 seconds
Total wall time used in DALTON: 29 minutes 10 seconds
Date and time (Linux) : Thu Jan 23 07:58:35 2020
Host name : nazare034.cluster
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