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BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-19.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) : Wed Jan 22 18:34:47 2020
Host name : nazare074.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 1.900
*******************************************************************
*********** 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 0.05322524 Isotope 1
1 : 0.00000000 0.00000000 -1.84677476 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 -1.8467747550
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.990273 0.000000 1.000000 0.000000
IC 0.990273 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 510343.13 MHz ( 17.023214 cm-1)
@ Nuclear repulsion energy : 8.947368421053 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 -0.94194559 -2.39418673 -7.98614729
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 1.91 seconds
Total CPU time used in HERMIT: 2.23 seconds
Total wall time used in HERMIT: 0.58 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
-104.884545 -10.696354 -8.074059 -2.564208 -0.685198
-0.263259 -0.222224 -0.069961 -0.016340
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) : Wed Jan 22 18:34:48 2020
Host name : nazare074.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 0.83 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -459.870693658 1.97D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002438
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.027593801 4.13D-01 -1.57D-01 5 2 2 0
Virial theorem: -V/T = 1.997328
@ MULPOP H 0.21; Cl -0.21;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.037201740 1.06D-01 -9.61D-03 5 2 2 0
Virial theorem: -V/T = 1.998695
@ MULPOP H 0.23; Cl -0.23;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.038194893 2.62D-02 -9.93D-04 5 2 2 0
Virial theorem: -V/T = 1.998377
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 5 -460.038287514 3.77D-03 -9.26D-05 5 2 2 0
Virial theorem: -V/T = 1.998402
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 6 -460.038289522 5.66D-04 -2.01D-06 5 2 2 0
Virial theorem: -V/T = 1.998404
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 7 -460.038289567 1.16D-04 -4.47D-08 5 2 2 0
Virial theorem: -V/T = 1.998404
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 8 -460.038289569 3.34D-05 -2.30D-09 5 2 2 0
Virial theorem: -V/T = 1.998404
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 9 -460.038289570 7.06D-06 -1.74D-10 5 2 2 0
Virial theorem: -V/T = 1.998404
@ MULPOP H 0.25; Cl -0.25;
-----------------------------------------------------------------------------
@ 10 -460.038289570 6.61D-07 -4.09D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.038289569561 6.61D-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 -104.82832174 -10.56541937 -8.03455187 -1.18696041 -0.67923701
0.12170616 0.24270659 0.28153893 0.46557109 0.51172523
0.73578573 0.93613864 1.03227705 1.14999440 1.46801825
1.52082428 1.61534465 1.67109701 2.15271855 2.29027560
2.44105256 2.50273618 2.81407169 3.24485793 3.93223678
2 B1 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503
1.13496996 1.37707264 1.55095807 1.78708967 2.21623855
2.31818252 3.27442367 3.89252753 3.89468485 4.28953833
4.39892140 4.80060908 5.37257879 6.31493380 6.42037570
8.34558327 8.77339030
3 B2 -8.02941831 -0.48428123 0.29661581 0.44930674 0.85552503
1.13496996 1.37707264 1.55095807 1.78708967 2.21623855
2.31818252 3.27442367 3.89252753 3.89468485 4.28953833
4.39892140 4.80060908 5.37257879 6.31493380 6.42037570
8.34558327 8.77339030
4 A2 0.51172523 1.46801825 1.52082428 2.50273618 3.93223678
4.00509205 4.22562762 4.38939868 7.54394046 8.27073229
8.71104792
E(LUMO) : 0.12170616 au (symmetry 1)
- E(HOMO) : -0.48428123 au (symmetry 3)
------------------------------------------
gap : 0.60598739 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.385 0.376
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.038289569561
@ Nuclear repulsion: 8.947368421053
@ Electronic energy: -468.985657990613
@ Final gradient norm: 0.000000661331
Date and time (Linux) : Wed Jan 22 18:34:48 2020
Host name : nazare074.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0001 -0.0031 -0.0110 0.6813 -0.7534 0.1393 0.0941
2 H :s 0.0005 0.0007 0.0046 -0.0502 0.0503 0.3039 -0.4468
3 H :s 0.0003 0.0016 0.0108 -0.2721 0.2553 0.6969 2.2288
4 H :s 0.0000 0.0014 0.0030 -0.1936 0.1990 3.4285 0.0361
5 H :pz -0.0002 -0.0006 -0.0002 0.0141 -0.0103 0.0474 0.0592
6 H :pz 0.0010 0.0009 -0.0001 -0.0022 0.0001 -0.1067 -0.3786
7 H :pz 0.0001 0.0000 0.0017 0.0046 0.0245 0.7171 0.2584
10 H :dzz 0.0000 -0.0002 -0.0002 0.0034 -0.0029 0.0107 -0.0071
11 H :dxx 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969
12 H :dyy 0.0000 0.0001 -0.0001 0.0008 0.0029 0.0627 -0.0969
13 H :dzz 0.0001 0.0000 -0.0000 0.0017 0.0035 0.1319 -0.1660
14 H :fxxz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149
15 H :fyyz -0.0001 -0.0001 0.0002 0.0016 -0.0005 0.0181 0.0149
16 H :fzzz -0.0001 -0.0002 0.0001 0.0021 -0.0013 0.0279 0.0173
17 Cl :s 1.0002 -0.0002 -0.0000 -0.0001 0.0003 -0.0010 0.0038
18 Cl :s 0.0020 -1.0055 0.0028 -0.0107 0.0102 -0.0264 0.0600
19 Cl :s 0.0053 -0.0182 -0.0062 0.8742 0.3918 -0.3025 -0.0097
20 Cl :s 0.0010 0.0093 -0.0011 0.0307 -0.0246 0.6371 -1.0409
21 Cl :s -0.0035 -0.0166 -0.0019 -0.0591 -0.0263 -0.1612 0.2523
22 Cl :s -0.0013 0.0014 0.0026 -0.0806 0.2149 -5.5095 2.1244
23 Cl :pz -0.0031 -0.0032 0.9891 0.0128 -0.0157 -0.1483 -0.3089
24 Cl :pz -0.0103 -0.0222 -0.0336 -0.2021 0.7996 -0.3489 -1.2336
25 Cl :pz 0.0062 0.0151 0.0211 -0.0076 0.0123 0.8441 2.2381
26 Cl :pz 0.0060 0.0126 0.0294 0.0531 -0.0220 -0.5964 -5.4285
27 Cl :pz 0.0023 0.0053 0.0070 0.0421 -0.0872 1.5683 2.4790
28 Cl :dxx -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641
29 Cl :dyy -0.0005 0.0033 0.0007 -0.0082 0.0171 0.0090 -0.0641
30 Cl :dzz -0.0005 0.0010 -0.0010 0.0232 -0.0400 0.0236 0.0212
31 Cl :dxx 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170
32 Cl :dyy 0.0001 -0.0014 -0.0002 0.0155 -0.0228 0.1136 -0.1170
33 Cl :dzz -0.0001 0.0048 0.0031 -0.0210 0.0414 -0.0493 -0.0963
34 Cl :dxx -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496
35 Cl :dyy -0.0000 0.0016 -0.0002 0.0060 -0.0065 0.5100 -0.5496
36 Cl :dzz -0.0001 0.0013 -0.0013 0.0153 -0.0509 0.1878 -0.6948
37 Cl :fxxz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357
38 Cl :fyyz -0.0002 -0.0008 -0.0016 0.0019 -0.0030 0.0029 0.0357
39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0019 0.0135 0.0084
40 Cl :fxxz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982
41 Cl :fyyz -0.0001 -0.0003 -0.0014 -0.0004 -0.0035 0.1561 0.6982
42 Cl :fzzz -0.0001 -0.0002 -0.0012 -0.0039 0.0053 0.2071 0.6841
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160
44 Cl :g500 -0.0001 0.0012 0.0001 -0.0029 0.0062 0.0045 -0.0321
45 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0014 0.0031 0.0022 -0.0160
47 Cl :g500 -0.0001 0.0006 -0.0002 0.0026 -0.0040 0.0171 -0.0138
48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0046 -0.0080 0.0107 0.0078
Orbital 8 9 10 11 12 13 14
1 H :s 0.1647 0.2156 -0.0000 0.7894 0.3905 1.7311 -0.5625
2 H :s -0.4863 -0.4404 -0.0000 0.3174 1.8288 3.5537 -2.7429
3 H :s -1.4578 -3.2231 -0.0000 -5.1416 13.1859 2.2279 -21.4441
4 H :s 2.0802 -4.7119 0.0000 0.0521 -0.9675 -0.5619 -3.5281
5 H :pz -0.0025 -0.0954 0.0000 0.5387 -0.2696 -0.7309 0.2308
6 H :pz -0.1872 0.2457 -0.0000 -1.7140 1.7333 3.8532 -1.8600
7 H :pz -1.0050 -1.9810 -0.0000 1.0939 4.7047 0.6565 -9.5255
8 H :dxx -0.0044 -0.0023 -0.0017 0.0088 0.0043 0.0163 -0.0060
9 H :dyy -0.0044 -0.0023 0.0017 0.0088 0.0043 0.0163 -0.0060
10 H :dzz -0.0073 -0.0155 -0.0000 0.0246 0.0232 0.0501 -0.0390
11 H :dxx -0.0700 -0.0779 0.0041 0.1070 0.1621 0.5989 -0.2269
12 H :dyy -0.0700 -0.0779 -0.0041 0.1070 0.1621 0.5989 -0.2269
13 H :dzz -0.1837 -0.1662 -0.0000 0.3699 0.5470 0.8653 -0.9280
14 H :fxxz -0.0044 -0.0276 -0.0007 0.1931 -0.0926 -0.2474 0.0828
15 H :fyyz -0.0044 -0.0276 0.0007 0.1931 -0.0926 -0.2474 0.0828
16 H :fzzz -0.0098 -0.0486 0.0000 0.2209 -0.0781 -0.2636 0.0348
17 Cl :s -0.0123 0.0080 -0.0000 0.0049 0.0252 0.0006 0.0203
18 Cl :s -0.2135 0.1380 -0.0000 0.0898 0.4782 0.0071 0.4061
19 Cl :s -0.4284 0.0634 -0.0000 0.3404 1.7754 -0.0618 1.5761
20 Cl :s 4.0770 -4.1408 -0.0000 -2.8632 -8.0660 0.7141 -12.0633
21 Cl :s 1.2846 2.3428 0.0000 2.5477 -1.5553 -5.3803 27.1575
22 Cl :s -15.0852 17.2335 0.0000 5.7591 15.0608 0.5581 20.2382
23 Cl :pz 0.0053 0.4726 0.0000 0.0145 -0.0224 0.8404 0.1090
24 Cl :pz 0.3049 2.0832 -0.0000 -0.1140 0.3649 2.6805 -0.0582
25 Cl :pz -0.0438 -2.8555 0.0000 -0.3813 1.0687 -6.7616 -1.7719
26 Cl :pz -1.6366 3.7606 -0.0000 1.3469 5.9128 22.0660 -10.3785
27 Cl :pz 1.0433 -3.9400 0.0000 -1.5504 0.5733 -1.8222 -3.2942
28 Cl :dxx 0.0840 -0.1179 -0.0683 -0.1081 -0.2586 -0.0348 -0.1826
29 Cl :dyy 0.0840 -0.1179 0.0683 -0.1081 -0.2586 -0.0348 -0.1826
30 Cl :dzz 0.1877 -0.0471 0.0000 0.0881 -0.1845 0.0658 -0.3114
31 Cl :dxx 0.5621 -0.5814 -0.0513 -0.3099 -0.9920 0.2337 -1.8543
32 Cl :dyy 0.5621 -0.5814 0.0513 -0.3099 -0.9920 0.2337 -1.8543
33 Cl :dzz 0.6310 -0.4243 -0.0000 -0.8755 -1.6787 -0.5862 -0.6182
34 Cl :dxx 2.2491 -2.2995 -0.4879 -1.2505 -3.5698 0.2675 -3.2974
35 Cl :dyy 2.2491 -2.2995 0.4879 -1.2505 -3.5698 0.2675 -3.2974
36 Cl :dzz 2.7942 -1.0982 0.0000 0.2257 -6.4573 -2.2171 1.2612
37 Cl :fxxz 0.0056 -0.0235 -0.0007 -0.0302 0.0132 -0.0791 -0.0050
38 Cl :fyyz 0.0056 -0.0235 0.0007 -0.0302 0.0132 -0.0791 -0.0050
39 Cl :fzzz -0.0162 -0.0283 -0.0000 0.0293 0.0602 -0.0186 -0.0930
40 Cl :fxxz 0.0693 -0.6632 0.0103 -0.1980 0.0766 -2.3730 -0.0975
41 Cl :fyyz 0.0693 -0.6632 -0.0103 -0.1980 0.0766 -2.3730 -0.0975
42 Cl :fzzz -0.0209 -0.7907 0.0000 -0.3476 0.5280 -1.8445 -0.6912
43 Cl :g500 0.0254 -0.0278 0.0082 -0.0231 -0.0688 -0.0076 -0.0569
44 Cl :g500 0.0509 -0.0555 -0.0000 -0.0463 -0.1377 -0.0152 -0.1138
45 Cl :g500 0.0646 -0.0674 0.0061 -0.0069 -0.1014 0.0271 -0.1812
46 Cl :g500 0.0254 -0.0278 -0.0082 -0.0231 -0.0688 -0.0076 -0.0569
47 Cl :g500 0.0646 -0.0674 -0.0061 -0.0069 -0.1014 0.0271 -0.1812
48 Cl :g500 0.0490 -0.0313 0.0000 0.0247 -0.0732 -0.0249 -0.0725
Orbital 15
11 H :dxx -0.0394
12 H :dyy 0.0394
28 Cl :dxx -0.4548
29 Cl :dyy 0.4548
31 Cl :dxx 0.7930
32 Cl :dyy -0.7930
34 Cl :dxx 0.5187
35 Cl :dyy -0.5187
40 Cl :fxxz 0.0370
41 Cl :fyyz -0.0370
43 Cl :g500 -0.1479
45 Cl :g500 -0.1464
46 Cl :g500 0.1479
47 Cl :g500 0.1464
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513
2 H :px -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146
3 H :px -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858
4 H :dxz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050
5 H :dxz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459
6 H :fxxx 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
7 H :fxyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
8 H :fxzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252
9 Cl :px 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962
10 Cl :px -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012
11 Cl :px 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637
12 Cl :px 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806
13 Cl :px 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158
14 Cl :dxz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452
15 Cl :dxz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968
16 Cl :dxz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017
17 Cl :fxxx -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
18 Cl :fxyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
19 Cl :fxzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030
20 Cl :fxxx -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
21 Cl :fxyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
22 Cl :fxzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355
23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351
Orbital 8 9 10 11 12
1 H :px 0.0000 0.2106 -2.1367 -0.8357 -1.3591
2 H :px -0.0000 -1.1929 8.2159 3.1945 6.2632
3 H :px 0.0000 -2.9867 -1.6288 -0.8781 2.6850
4 H :dxz 0.0000 0.0140 0.0329 0.0038 -0.1287
5 H :dxz -0.0000 -1.0623 -0.3992 -0.1961 3.1811
6 H :fxxx 0.0008 0.0649 -0.7983 -0.3074 -0.4769
7 H :fxyy -0.0025 0.0649 -0.7983 -0.3074 -0.4769
8 H :fxzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344
9 Cl :px -0.0000 -0.0851 -0.2078 1.0295 1.2426
10 Cl :px -0.0000 -0.3819 -1.1573 4.6598 4.0488
11 Cl :px 0.0000 -0.1174 2.8773 -11.3415 -4.9846
12 Cl :px 0.0000 3.0612 -8.1485 30.4522 1.9837
13 Cl :px 0.0000 0.3666 0.9642 -2.5870 -1.3948
14 Cl :dxz -0.0000 0.2329 0.4552 0.2115 0.5425
15 Cl :dxz -0.0000 -0.7504 -0.8601 -0.4513 0.4418
16 Cl :dxz 0.0000 -2.1463 -0.1926 -0.2351 1.7143
17 Cl :fxxx 0.0216 -0.0046 0.0348 -0.1857 -0.0213
18 Cl :fxyy -0.0649 -0.0046 0.0348 -0.1857 -0.0213
19 Cl :fxzz -0.0000 0.0430 0.1608 -0.1218 -0.0727
20 Cl :fxxx -0.2169 -0.4024 1.2225 -4.1063 -0.5311
21 Cl :fxyy 0.6506 -0.4024 1.2225 -4.1063 -0.5311
22 Cl :fxzz -0.0000 1.2233 0.6438 -4.2380 -2.1295
23 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344
24 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344
25 Cl :g500 -0.0000 -0.0451 0.1132 0.0509 0.3202
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0002 -0.0094 0.0820 -0.3827 -0.5906 0.1168 -0.8513
2 H :py -0.0004 0.0040 -0.3304 1.3298 2.0650 -0.6012 3.2146
3 H :py -0.0001 -0.0267 0.0483 -0.8848 -3.2486 -0.8302 -0.2858
4 H :dyz 0.0001 -0.0018 -0.0015 -0.0038 0.0177 -0.0036 -0.0050
5 H :dyz -0.0002 -0.0032 -0.0648 -0.0521 -0.3936 -0.3563 0.0459
6 H :fxxy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
7 H :fyyy 0.0000 -0.0017 0.0307 -0.1414 -0.2216 0.0459 -0.3274
8 H :fyzz 0.0000 -0.0022 0.0239 -0.1496 -0.2562 0.0119 -0.3252
9 Cl :py 0.9955 0.0075 1.1592 0.1873 0.0765 3.1590 0.1962
10 Cl :py -0.0169 -0.9488 4.4707 0.7291 0.4086 10.1259 0.6012
11 Cl :py 0.0086 -0.0219 -5.1449 -0.7575 -0.0575 -15.5681 -1.0637
12 Cl :py 0.0095 0.0275 8.4484 1.2483 0.7834 26.8628 1.6806
13 Cl :py 0.0034 -0.0256 -3.2376 -0.1230 0.5351 -4.6791 -0.2158
14 Cl :dyz -0.0027 0.0108 -0.0209 0.1642 -0.0728 -0.0123 -0.7452
15 Cl :dyz 0.0070 -0.0097 0.0092 -0.0626 -0.2569 -0.1356 1.2968
16 Cl :dyz -0.0002 0.0091 -0.0072 0.5186 -1.9150 -0.5454 1.1017
17 Cl :fxxy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
18 Cl :fyyy -0.0004 0.0006 -0.0198 0.0005 0.0061 -0.0746 -0.0070
19 Cl :fyzz -0.0001 -0.0017 -0.0051 0.0006 0.0249 -0.0312 0.0030
20 Cl :fxxy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
21 Cl :fyyy -0.0002 -0.0031 -1.1266 -0.1532 -0.0056 -3.6206 -0.2670
22 Cl :fyzz -0.0003 -0.0073 -1.0937 -0.1300 0.2706 -3.4319 -0.2355
23 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
24 Cl :g500 -0.0007 0.0017 -0.0056 0.0087 0.0316 0.0069 -0.2383
25 Cl :g500 -0.0008 0.0020 -0.0162 0.0049 -0.0192 -0.0423 -0.2351
Orbital 8 9 10 11 12
1 H :py 0.0000 0.2106 -2.1367 -0.8357 -1.3591
2 H :py -0.0000 -1.1929 8.2159 3.1945 6.2632
3 H :py -0.0000 -2.9867 -1.6288 -0.8781 2.6850
4 H :dyz 0.0000 0.0140 0.0329 0.0038 -0.1287
5 H :dyz -0.0000 -1.0623 -0.3992 -0.1961 3.1811
6 H :fxxy -0.0025 0.0649 -0.7983 -0.3074 -0.4769
7 H :fyyy 0.0008 0.0649 -0.7983 -0.3074 -0.4769
8 H :fyzz 0.0000 -0.0187 -0.8382 -0.3300 -0.3344
9 Cl :py -0.0000 -0.0851 -0.2078 1.0295 1.2426
10 Cl :py -0.0000 -0.3819 -1.1573 4.6598 4.0488
11 Cl :py 0.0000 -0.1174 2.8773 -11.3415 -4.9846
12 Cl :py 0.0000 3.0612 -8.1485 30.4522 1.9837
13 Cl :py 0.0000 0.3666 0.9642 -2.5870 -1.3948
14 Cl :dyz -0.0000 0.2329 0.4552 0.2115 0.5425
15 Cl :dyz -0.0000 -0.7504 -0.8601 -0.4513 0.4418
16 Cl :dyz 0.0000 -2.1463 -0.1926 -0.2351 1.7143
17 Cl :fxxy -0.0649 -0.0046 0.0348 -0.1857 -0.0213
18 Cl :fyyy 0.0216 -0.0046 0.0348 -0.1857 -0.0213
19 Cl :fyzz -0.0000 0.0430 0.1608 -0.1218 -0.0727
20 Cl :fxxy 0.6506 -0.4024 1.2225 -4.1063 -0.5311
21 Cl :fyyy -0.2169 -0.4024 1.2225 -4.1063 -0.5311
22 Cl :fyzz -0.0000 1.2233 0.6438 -4.2380 -2.1295
23 Cl :g500 -0.0039 0.0948 0.1506 0.0745 0.1344
24 Cl :g500 0.0013 0.0948 0.1506 0.0745 0.1344
25 Cl :g500 0.0000 -0.0451 0.1132 0.0509 0.3202
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0034 0.0117 0.0189 -0.1528 0.0000 -0.0056 -0.0650
2 H :dxy -0.0082 -0.0787 -0.0738 1.4555 0.0000 0.0081 0.1080
3 H :fxyz 0.0013 0.0031 0.0245 0.0332 0.0000 -0.0147 -0.1086
4 Cl :dxy 0.1367 -0.9097 0.1150 -0.1426 0.0000 -0.3714 0.0417
5 Cl :dxy 0.1027 1.5859 -0.1906 0.2277 -0.0000 -2.4712 0.1398
6 Cl :dxy 0.9758 1.0375 -0.0799 -0.3211 0.0000 -0.6110 0.0022
7 Cl :fxyz 0.0013 -0.0014 -0.0956 -0.0361 0.0000 0.0400 1.1739
8 Cl :fxyz -0.0206 0.0741 1.0148 0.8553 -0.0000 -0.0191 -0.6145
9 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 -0.2887 0.4424 -0.0029
10 Cl :g500 -0.0165 -0.2957 0.0361 -0.0441 0.2887 0.4424 -0.0029
11 Cl :g500 -0.0121 -0.2928 0.0249 -0.0677 0.0000 0.3359 -0.1442
Orbital 8 9 10
1 H :dxy 0.0353 0.0839 -1.2668
2 H :dxy -0.8848 0.8437 0.8435
3 H :fxyz -0.0870 1.3836 0.1514
4 Cl :dxy -0.0102 -0.2994 0.3331
5 Cl :dxy -0.4142 0.7647 -1.2406
6 Cl :dxy 0.1107 -0.0464 -0.1440
7 Cl :fxyz 0.2871 0.6244 -0.1070
8 Cl :fxyz -0.6484 0.3507 0.2883
9 Cl :g500 -0.0458 -0.0554 0.1202
10 Cl :g500 -0.0458 -0.0554 0.1202
11 Cl :g500 0.8652 -0.6615 0.1248
Total CPU time used in SIRIUS : 1.45 seconds
Total wall time used in SIRIUS : 0.39 seconds
Date and time (Linux) : Wed Jan 22 18:34:48 2020
Host name : nazare074.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 -104.8283
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5654
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0346
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0294
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0294
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 : -460.2611776342962457
Iter. 1: Coupled cluster CC2 energy : -460.2611527280763539
Iter. 2: Coupled cluster CC2 energy : -460.2616592784951877
Iter. 3: Coupled cluster CC2 energy : -460.2617175985557196
Iter. 4: Coupled cluster CC2 energy : -460.2617117113758241
Iter. 5: Coupled cluster CC2 energy : -460.2617114329767674
Iter. 6: Coupled cluster CC2 energy : -460.2617116313965084
Iter. 7: Coupled cluster CC2 energy : -460.2617116076853563
Iter. 8: Coupled cluster CC2 energy : -460.2617116052171582
CC2 energy converged to within 0.10D-07 is -460.261711605217
Final 2-norm of the CC vector function: 6.68871956D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0382895696
Total MP2 energy: -460.2611776343
Total CC2 energy: -460.2617116052
+--------------------------------------------+
! 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 0.5211974539 14.1825041670
2 0.5363857161 14.5957978056
3 0.5676901976 15.4476360793
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.740514151330160
@@ 1 2 -459.725325889114970
@@ 1 3 -459.694021407609114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6207 %
Double Excitation Contribution : 2.3793 %
||T1||/||T2|| : 6.4054
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 | | 0.695549 |
| 3 3 | 1 1 | 110 | | -0.695549 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047925 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197606
Printed all double excitations greater than 0.030850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4942 %
Double Excitation Contribution : 3.5058 %
||T1||/||T2|| : 5.2463
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 | | 0.916632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.043254 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.038461 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.052581 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.038461 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.052581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9223
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.037448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7899 %
Double Excitation Contribution : 3.2101 %
||T1||/||T2|| : 5.4911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.275515 |
| 2 2 | 1 1 | 87 | | 0.646112 |
| 3 3 | 1 1 | 110 | | 0.646112 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047877 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.073884 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035833
--------------------------
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 0.4871308418 13.2555044962
2 0.4989066632 13.5759408966
3 0.5089428767 13.8490401580
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.774580763435665
@@ 1 2 -459.762804942040475
@@ 1 3 -459.752768728545050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4071 %
Double Excitation Contribution (+/-): 0.2315 % / 0.3614 %
||T1||/||T2|| : 12.9479
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 | | 0.264443 |
| 2 2 | 1 1 | 87 | | 0.648320 |
| 3 3 | 1 1 | 110 | | 0.648320 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.027909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3067 %
Double Excitation Contribution (+/-): 0.2269 % / 0.4664 %
||T1||/||T2|| : 11.9679
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 | | 0.432421 |
| 1 1 | 3 2 | 46 | | 0.290680 |
| 1 1 | 4 2 | 47 | | 0.237542 |
| 2 2 | 1 1 | 87 | | -0.230076 |
| 2 2 | 2 1 | 88 | | -0.501995 |
| 3 3 | 1 1 | 110 | | -0.230076 |
| 3 3 | 2 1 | 111 | | -0.501995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003337 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.004986 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.004863 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.008806 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.007088 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.005482 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.004637 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.003523 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | 0.003374 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.004438 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.003698 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004928 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.005786 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.005070 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.004200 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.004503 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.004067 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004906 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.011548 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004035 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.005843 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005312 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006248 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.003833 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008531 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (+) 3833 | -0.003968 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.010304 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009386 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004464 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005124 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005181 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.005341 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.003563 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.003702 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.005939 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.005626 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.006023 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004089 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003571 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.003499 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.003748 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.004956 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.003479 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.006176 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004316 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | -0.003591 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003799 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004906 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.011548 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004035 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.005843 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005312 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006248 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.003833 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008531 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (+) 6110 | 0.003968 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.010304 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009386 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004464 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005124 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005181 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.005341 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.003563 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.003702 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.005939 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.005626 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.006023 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004089 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003571 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.003499 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.003748 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.004956 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003479 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.006176 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004316 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | -0.003591 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003799 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.007493 |
| 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.004280 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.003934 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.010031 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.004339 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.005484 |
| 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.003665 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.003333 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.004339 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.005484 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.003628 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005670 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.003759 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005670 |
| 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.003665 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.003333 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.003759 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.007493 |
| 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.004280 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.003934 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003334 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004663 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.003974 |
| 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.003592 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003884 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.004572 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.009149 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.004226 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005406 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005147 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.003607 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.005047 |
| 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.003592 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.003968 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.009149 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.004226 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005406 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.003607 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.005047 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.003479 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.006325 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.006325 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.007928 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.007928 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003334 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004663 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.003974 |
| 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.003592 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.003968 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.009149 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.004226 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005406 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.003607 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.005047 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.003479 |
| 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.003592 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003884 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.004572 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.009149 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.004226 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005406 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005147 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.003607 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.005047 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.006325 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.006325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.003331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1932 % / 0.5787 %
||T1||/||T2|| : 11.3380
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 | | -0.699466 |
| 3 3 | 1 1 | 110 | | 0.699466 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017572
*******************************************************************************
--------------------------
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 0.3631357348 9.8814259993
2 0.4389708750 11.9450051358
3 0.4882825237 13.2868433544
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.898575870441618
@@ 2 2 -459.822740730248427
@@ 2 3 -459.773429081554923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8679 %
Double Excitation Contribution : 3.1321 %
||T1||/||T2|| : 5.5613
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 | | 0.952642 |
| 1 2 | 4 1 | 50 | | 0.205275 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.070419 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.055122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3420 %
Double Excitation Contribution : 2.6580 %
||T1||/||T2|| : 6.0517
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 | | 0.623033 |
| 1 2 | 3 1 | 49 | | 0.700515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.038182 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.035745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9427 %
Double Excitation Contribution : 3.0573 %
||T1||/||T2|| : 5.6310
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 | | 0.736391 |
| 1 2 | 3 1 | 49 | | -0.636856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.045538 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.049290 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.042425 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.055021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034970
*******************************************************************************
--------------------------
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 0.3491176901 9.4999755993
2 0.4050447951 11.0218295422
3 0.4796355207 13.0515464356
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.912593915136654
@@ 2 2 -459.856666810097579
@@ 2 3 -459.782076084476159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0855 %
Double Excitation Contribution (+/-): 0.2476 % / 0.6669 %
||T1||/||T2|| : 10.4093
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 | | 0.917803 |
| 1 2 | 2 1 | 48 | | 0.218745 |
| 1 2 | 4 1 | 50 | | 0.278345 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.029508 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.021234 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3300 %
Double Excitation Contribution (+/-): 0.1682 % / 0.5017 %
||T1||/||T2|| : 12.1763
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 | | -0.285703 |
| 1 2 | 2 1 | 48 | | 0.512602 |
| 1 2 | 3 1 | 49 | | 0.753402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004021 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.003936 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005349 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.003909 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006963 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.005236 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | 0.003408 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.005824 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.003281 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.004878 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.007288 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.010017 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | 0.004016 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005287 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.007464 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | -0.003809 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.006851 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.003944 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004632 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.012029 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.007024 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.005561 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003918 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004127 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.005985 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.012389 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.005636 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004610 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.004982 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004316 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.007702 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006036 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.011333 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.004534 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.004077 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.006687 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.004881 |
| 2 1 1 1 | 12 25 1 2 | 12 68 | (+) 6712 | 0.003785 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.003915 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004422 |
| 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | -0.003944 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004376 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004792 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | -0.003889 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.004649 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.003896 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004118 |
| 2 1 1 1 | 9 27 1 2 | 9 70 | (-) 6909 | -0.003433 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004949 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004190 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006178 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.003814 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004682 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006015 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.006888 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.003468 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.003799 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.003805 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | -0.003819 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.006395 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005407 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009040 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.003279 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.003338 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.003968 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004143 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.003620 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005291 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.004295 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.010618 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.005758 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.005230 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.008156 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.011349 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005422 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006468 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.004765 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.005382 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.007212 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.003753 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005968 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.008808 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.009211 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005196 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005679 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004110 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004353 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004375 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.007105 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003918 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.003874 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.004086 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004240 |
| 1 1 2 1 | 5 27 1 2 | 51 70 | (-) 6951 | -0.003319 |
| 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | 0.003540 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.005935 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.004116 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.005653 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.011821 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.004531 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005048 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.004617 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.004881 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.003295 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (+) 11837 | -0.003785 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004831 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.003564 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.004982 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004316 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.007702 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006036 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.011333 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.004116 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.005653 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.004077 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.006687 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004202 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.004513 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.003681 |
| 4 3 1 1 | 1 14 2 2 | 12 37 | (-) 15660 | -0.003326 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004715 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.003414 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004201 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003918 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004217 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004534 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.003944 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.003466 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.003780 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.003758 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003464 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0903 %
Double Excitation Contribution (+/-): 0.2399 % / 0.6698 %
||T1||/||T2|| : 10.4368
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 | | 0.800827 |
| 1 2 | 3 1 | 49 | | -0.565133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021254 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023866 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019076
*******************************************************************************
--------------------------
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 0.3631357348 9.8814259993
2 0.4389708750 11.9450051358
3 0.4882825237 13.2868433544
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.898575870441618
@@ 3 2 -459.822740730248427
@@ 3 3 -459.773429081554923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8679 %
Double Excitation Contribution : 3.1321 %
||T1||/||T2|| : 5.5613
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 | | 0.952642 |
| 1 3 | 4 1 | 61 | | 0.205275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.055122 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.070419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3420 %
Double Excitation Contribution : 2.6580 %
||T1||/||T2|| : 6.0517
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 | | 0.623033 |
| 1 3 | 3 1 | 60 | | 0.700515 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.035745 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.038182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.032606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9427 %
Double Excitation Contribution : 3.0573 %
||T1||/||T2|| : 5.6310
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 | | 0.736391 |
| 1 3 | 3 1 | 60 | | -0.636856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.042425 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.045538 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.055021 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.049290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034970
*******************************************************************************
--------------------------
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 0.3491176901 9.4999755993
2 0.4050447951 11.0218295422
3 0.4796355207 13.0515464356
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.912593915136654
@@ 3 2 -459.856666810097522
@@ 3 3 -459.782076084476159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0855 %
Double Excitation Contribution (+/-): 0.2476 % / 0.6669 %
||T1||/||T2|| : 10.4093
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 | | 0.917803 |
| 1 3 | 2 1 | 59 | | 0.218745 |
| 1 3 | 4 1 | 61 | | 0.278345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025500 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.029508 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.021234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3300 %
Double Excitation Contribution (+/-): 0.1682 % / 0.5017 %
||T1||/||T2|| : 12.1763
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 | | -0.285703 |
| 1 3 | 2 1 | 59 | | 0.512602 |
| 1 3 | 3 1 | 60 | | 0.753402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004021 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.003936 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005349 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.004077 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006687 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.004116 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.005653 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.004295 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.011349 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006468 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.005382 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.010618 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.005758 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.005230 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.007212 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.003753 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005968 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.010017 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005287 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.008808 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.009211 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005196 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005679 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004110 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.004617 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.005561 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003918 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004127 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.004086 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004240 |
| 3 1 1 1 | 3 42 2 2 | 26 85 | (-) 8426 | -0.003319 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.006888 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.005824 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.004982 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004316 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.007702 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006036 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.011333 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.004534 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.003799 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.003805 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | -0.003819 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.006395 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005407 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009040 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.003279 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.003338 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.003968 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004143 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.003620 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005291 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.004982 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004316 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.007702 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006036 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.011333 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.003295 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004831 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.003564 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.003909 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006963 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.005236 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | 0.003408 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.003281 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.004878 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.011821 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.004531 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005048 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.007464 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | -0.003809 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.006851 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.003944 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004632 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.012389 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.007105 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003918 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.012029 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.007024 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.005636 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004610 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.004077 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.006687 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.003874 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.003915 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004422 |
| 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | -0.003889 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.003896 |
| 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | -0.003944 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004376 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004118 |
| 1 1 3 1 | 4 41 1 2 | 61 84 | (-) 8361 | -0.003433 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004949 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004190 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006178 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.003814 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004682 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.005935 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.004116 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.005653 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.003468 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.004534 |
| 3 2 2 1 | 20 14 1 2 | 42 37 | (+) 15690 | 0.003785 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003918 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.003944 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.004881 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.003681 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.004765 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | -0.004016 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004375 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003918 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.003466 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004202 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005422 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.003780 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.004649 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006015 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004201 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.003758 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003464 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004217 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.008156 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.007288 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.005985 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.004881 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.004513 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004792 |
| 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | -0.003540 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004353 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (-) 17949 | -0.003326 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (+) 17951 | 0.003785 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004715 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.003414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0903 %
Double Excitation Contribution (+/-): 0.2399 % / 0.6698 %
||T1||/||T2|| : 10.4368
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 | | 0.800827 |
| 1 3 | 3 1 | 60 | | -0.565133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023866 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028215 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019076
*******************************************************************************
--------------------------
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 0.5211977365 14.1825118578
2 0.5248513252 14.2819310629
3 0.5653399794 15.3836833876
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.740513868699054
@@ 4 2 -459.736860280026065
@@ 4 3 -459.696371625856955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1120 %
Double Excitation Contribution : 2.8880 %
||T1||/||T2|| : 5.7988
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 | | 0.693730 |
| 3 2 | 1 1 | 23 | | 0.693738 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044910 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050679 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044910 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2587 %
Double Excitation Contribution : 2.7413 %
||T1||/||T2|| : 5.9564
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 | | 0.694050 |
| 3 2 | 1 1 | 23 | | -0.694047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.042358 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.042358 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.042359 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.042359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.033114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5826 %
Double Excitation Contribution : 2.4174 %
||T1||/||T2|| : 6.3535
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 | | 0.693466 |
| 3 2 | 2 1 | 24 | | -0.693502 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007472 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007472 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010134 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.009392 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010133 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.009391 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.008227 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.009409 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.011456 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.026379 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.006618 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.012320 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008469 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.007267 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.014255 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | 0.006425 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015998 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.026378 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012320 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.014256 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.015997 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.026378 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.014253 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012319 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.015998 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.008226 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008469 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.009408 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.007268 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.011455 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.026377 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.014253 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.006618 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | -0.006425 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.012319 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015998 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.006674 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.013274 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.006674 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.006674 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.013273 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007710 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.013273 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007710 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007710 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007711 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.006674 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.013272 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.013803 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007814 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.006997 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.006443 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008398 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.014908 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.007335 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009906 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.006841 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011161 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.012381 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016592 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008489 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010623 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.007966 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012790 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008356 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.007363 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.013802 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007815 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.008526 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.009046 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.008330 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.008528 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.008118 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.008037 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009046 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.006829 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012790 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007221 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.008528 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.009046 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.007101 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.013171 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.013803 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.007784 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007815 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.023739 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.007335 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.010902 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011548 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012790 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.011018 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.009283 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.007070 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012790 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011543 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.008328 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.007100 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.008117 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.008037 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009046 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.006829 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011543 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.013171 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.013802 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.007784 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007814 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.014909 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.007333 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009905 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012790 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016589 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010622 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.007965 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012790 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007221 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.006997 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.006441 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.008527 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.023740 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.007334 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.010901 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011547 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012790 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008398 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.006840 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011160 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.012381 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.011016 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008489 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.009283 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.007069 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012790 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008356 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.007362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197568
Printed all double excitations greater than 0.006219
*******************************************************************************
--------------------------
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 0.5089432590 13.8490505609
2 0.5260035478 14.3132846346
3 0.5387990712 14.6614685379
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.752768346245489
@@ 4 2 -459.735708057432419
@@ 4 3 -459.722912534033924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1932 % / 0.5787 %
||T1||/||T2|| : 11.3382
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 | | 0.699466 |
| 3 2 | 1 1 | 23 | | 0.699467 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019651 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1149 %
Double Excitation Contribution (+/-): 0.2006 % / 0.6845 %
||T1||/||T2|| : 10.5821
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 | | -0.700729 |
| 3 2 | 1 1 | 23 | | 0.700730 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024340 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4201 %
Double Excitation Contribution (+/-): 0.1332 % / 0.4467 %
||T1||/||T2|| : 13.0933
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 | | 0.695400 |
| 3 2 | 2 1 | 24 | | 0.695364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003641 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003640 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004984 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004589 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004985 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004590 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003460 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004166 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.007260 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004370 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.004678 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.004472 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003071 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004950 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012300 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005977 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.003734 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.006144 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007259 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004950 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012300 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.003733 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.006144 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005978 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007259 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003460 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004166 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.007260 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.004677 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.004472 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004371 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003071 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | 0.003466 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005074 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004903 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.003382 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.003566 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | 0.003169 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.003381 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.006557 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.003815 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006764 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.006557 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004785 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (+) 6750 | -0.003278 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.003817 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003646 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003645 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004904 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | -0.003466 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005075 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.003372 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006621 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.003090 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.007166 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004268 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004069 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.004812 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.003261 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004243 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005305 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003828 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.005927 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006488 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003600 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004175 |
| 4 1 1 1 | 4 9 2 2 | 15 52 | (+) 13483 | -0.003219 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005263 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003976 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | -0.003219 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004120 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.003639 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006145 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003449 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.004022 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004754 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.004195 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.003989 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.004012 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.003920 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003288 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004473 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.003344 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006335 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | -0.003273 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.003481 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.006411 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.005971 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.006823 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003788 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003886 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.011740 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003051 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003900 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005333 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004389 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005028 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003748 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004412 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.004021 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.003480 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.003988 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.004012 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.003920 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003289 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004474 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.003345 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004412 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.006411 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.005971 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.006823 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003789 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003887 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006148 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.007170 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.004812 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006335 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004267 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006487 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004069 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003449 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005262 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003977 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | -0.003274 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.003373 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006622 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.003090 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004753 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.004195 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.011747 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003051 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003899 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005333 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004389 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.003261 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004242 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005305 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003828 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.005927 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005027 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003600 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004175 |
| 2 2 3 2 | 14 10 1 1 | 59 96 | (+) 16519 | -0.003220 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003748 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | -0.003219 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004121 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.003639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.003046
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 : -460.2617116052171582
Iter. 1: Coupled cluster CCSD energy : -460.2751887743251586
Iter. 2: Coupled cluster CCSD energy : -460.2793207486670326
Iter. 3: Coupled cluster CCSD energy : -460.2793396473305734
Iter. 4: Coupled cluster CCSD energy : -460.2793254688340312
Iter. 5: Coupled cluster CCSD energy : -460.2793254749182665
CCSD energy converged to within 0.10D-07 is -460.279325474918
Final 2-norm of the CC vector function: 1.67278727D-04
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0382895696
Total RSTAR energy: -460.2617116052
Total CCSD energy: -460.2793254749
+--------------------------------------------+
! 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 0.5179593270 14.0943902531
2 0.5319639286 14.4754748457
3 0.5644378875 15.3591362184
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.761366147882882
@@ 1 2 -459.747361546365994
@@ 1 3 -459.714887587456928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6801 %
Double Excitation Contribution : 3.3199 %
||T1||/||T2|| : 5.3964
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 | | 0.691936 |
| 3 3 | 1 1 | 110 | | -0.691936 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054446 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196652
Printed all double excitations greater than 0.036441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1526 %
Double Excitation Contribution : 4.8474 %
||T1||/||T2|| : 4.4306
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 | | 0.913682 |
| 1 1 | 4 2 | 47 | | 0.197344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.049502 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051893 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4943 %
Double Excitation Contribution : 3.5057 %
||T1||/||T2|| : 5.2464
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 | | -0.690144 |
| 3 3 | 2 1 | 111 | | 0.690144 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.010821 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.009284 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | 0.017323 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.009520 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | -0.007707 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | 3873 | 0.008917 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008712 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | -0.011478 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | 0.008945 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | -0.014021 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | 0.008088 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.011002 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | -0.008548 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | 3884 | 0.008358 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.010821 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.009284 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | -0.017323 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.009520 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | 0.007707 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | 6150 | -0.008917 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008712 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | 0.011478 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | -0.008945 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | 0.014021 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | -0.008088 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.011002 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | 0.008548 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | 6161 | -0.008358 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.027550 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.015841 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.008233 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.029344 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.015592 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.008324 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022990 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.012633 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.019693 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.019693 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009652 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009652 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.027550 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.015841 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.008233 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.029344 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.015592 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.008324 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022990 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.012633 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008102 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.028640 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013011 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.008761 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.013786 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009323 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | 0.007986 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.010431 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.011140 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | 0.016103 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | 0.016736 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.008330 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.011227 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.011052 |
| 1 2 2 1 | 3 2 1 2 | 49 25 | 9979 | 0.008242 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | 0.010752 |
| 1 2 2 1 | 6 2 1 2 | 52 25 | 10129 | 0.008678 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | -0.030854 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | 0.016006 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | -0.017389 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | -0.019485 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | 0.009272 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.008836 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | 0.010610 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | 0.015342 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | 0.022565 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022522 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008102 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.028640 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013011 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.008761 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.013786 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009323 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | 0.030854 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | -0.016006 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | 0.017389 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | 0.019485 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | -0.007986 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.010431 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | -0.011140 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | -0.016103 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | 0.016736 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.008330 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.011227 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.011052 |
| 1 3 3 1 | 3 2 1 2 | 60 25 | 15623 | -0.008242 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | 0.010752 |
| 1 3 3 1 | 6 2 1 2 | 63 25 | 15806 | -0.008678 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022522 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | -0.009272 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | 0.008836 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | -0.010610 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | 0.015342 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | -0.022565 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | 0.019775 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | -0.011900 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | 0.013653 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | 0.012852 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | -0.019775 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | 0.011900 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | -0.013653 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | -0.012852 |
| 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008675 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017525 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008829 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008829 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012326 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012326 |
| 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008675 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.007489
--------------------------
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 0.4857059673 13.2167316906
2 0.4953074928 13.4780024882
3 0.5068052342 13.7908719473
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.793619507570384
@@ 1 2 -459.784017982134912
@@ 1 3 -459.772520240724361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2367 %
Double Excitation Contribution (+/-): 0.2665 % / 0.4968 %
||T1||/||T2|| : 11.4024
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 | | 0.301991 |
| 2 2 | 1 1 | 87 | | 0.630360 |
| 3 3 | 1 1 | 110 | | 0.630360 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.030336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0469 %
Double Excitation Contribution (+/-): 0.2496 % / 0.7035 %
||T1||/||T2|| : 10.1942
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 | | 0.431445 |
| 1 1 | 3 2 | 46 | | 0.292717 |
| 1 1 | 4 2 | 47 | | 0.239567 |
| 2 2 | 1 1 | 87 | | -0.274134 |
| 2 2 | 2 1 | 88 | | -0.478193 |
| 3 3 | 1 1 | 110 | | -0.274134 |
| 3 3 | 2 1 | 111 | | -0.478193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.005131 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.005364 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.009884 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.006699 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.006567 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.004686 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.003912 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004747 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004207 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.005679 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.004650 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004745 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.007189 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.005759 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.004703 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005263 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.004828 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004199 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.012434 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004385 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007087 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004873 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007898 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004869 |
| 2 1 2 1 | 1 4 1 1 | 87 4 | (-) 3745 | -0.003914 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.010674 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004279 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.010892 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009014 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.006359 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005386 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005205 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.006291 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.006593 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006003 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005996 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005102 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004409 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004119 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006026 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.006498 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004302 |
| 2 1 2 1 | 2 13 1 2 | 88 56 | (+) 3884 | 0.003992 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004199 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.012434 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004385 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007087 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004873 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007898 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004869 |
| 3 1 3 1 | 1 4 1 1 | 110 4 | (-) 5999 | -0.003914 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.010674 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004279 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.010892 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009014 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.006359 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005386 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005205 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.006291 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.006593 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006003 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005996 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005102 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004409 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004119 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006026 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.006498 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004302 |
| 3 1 3 1 | 2 13 1 2 | 111 56 | (+) 6161 | 0.003992 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.009662 |
| 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005000 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004554 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.012995 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.004876 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.005993 |
| 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004018 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.004876 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.005993 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.004731 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005423 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005423 |
| 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004018 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.009662 |
| 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005000 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004554 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.004950 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004678 |
| 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.004735 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.004002 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005287 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005364 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004049 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.010623 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005247 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.003913 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.003908 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.006765 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.007475 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.004896 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.004620 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006083 |
| 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.004735 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.010623 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005247 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.006765 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.004620 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006083 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.009130 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.004570 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.009130 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.004570 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.008155 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.008155 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.004950 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004678 |
| 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.004735 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.010623 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005247 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.006765 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.004620 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006083 |
| 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.004735 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.004002 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005287 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005364 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004049 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.010623 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005247 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.003913 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.003908 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.006765 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.007475 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.004896 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.004620 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006083 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.009130 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.004570 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.009130 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.004570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.003905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0223 %
Double Excitation Contribution (+/-): 0.1803 % / 0.7975 %
||T1||/||T2|| : 10.0636
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 | | -0.698568 |
| 3 3 | 1 1 | 110 | | 0.698568 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.040529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019776
*******************************************************************************
--------------------------
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 0.3621649684 9.8550101027
2 0.4352433069 11.8435728483
3 0.4855676764 13.2129686022
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.917160506510982
@@ 2 2 -459.844082168040813
@@ 2 3 -459.793757798528645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1273 %
Double Excitation Contribution : 3.8727 %
||T1||/||T2|| : 4.9822
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 | | 0.945545 |
| 1 2 | 4 1 | 50 | | 0.212265 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.073878 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.053810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2370 %
Double Excitation Contribution : 3.7630 %
||T1||/||T2|| : 5.0571
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 | | 0.603464 |
| 1 2 | 3 1 | 49 | | 0.706191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.047850 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.039060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9665 %
Double Excitation Contribution : 4.0335 %
||T1||/||T2|| : 4.8777
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 | | 0.742960 |
| 1 2 | 3 1 | 49 | | -0.620117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.047117 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.054815 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.045527 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040167
*******************************************************************************
--------------------------
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 0.3479553908 9.4683478271
2 0.4024176377 10.9503409520
3 0.4774837827 12.9929946642
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.931370084113325
@@ 2 2 -459.876907837230021
@@ 2 3 -459.801841692250036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9201 %
Double Excitation Contribution (+/-): 0.2279 % / 0.8520 %
||T1||/||T2|| : 9.5710
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 | | 0.911370 |
| 1 2 | 2 1 | 48 | | 0.227744 |
| 1 2 | 4 1 | 50 | | 0.285687 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.031680 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1144 %
Double Excitation Contribution (+/-): 0.1685 % / 0.7171 %
||T1||/||T2|| : 10.5792
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 | | -0.295277 |
| 1 2 | 2 1 | 48 | | 0.502080 |
| 1 2 | 3 1 | 49 | | 0.756284 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004292 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005111 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007428 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004042 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.006930 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.005371 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.006852 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006020 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.006594 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.010220 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005516 |
| 2 1 1 1 | 19 21 1 2 | 19 64 | (-) 6319 | 0.003775 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.009251 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009334 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.005831 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005825 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004224 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.015374 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008825 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006678 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005625 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005420 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.005602 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.014469 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.005571 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.004960 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.003888 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.005422 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004252 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009014 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006028 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.013659 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006303 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005048 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.008617 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.005970 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004195 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004455 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004580 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004498 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.004858 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.003975 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004214 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.004819 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004431 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006048 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004089 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005582 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006230 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007193 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004074 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004981 |
| 1 1 2 1 | 28 6 1 1 | 74 6 | (-) 574 | 0.003780 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.003848 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007308 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005084 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.010509 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.004132 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.004667 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.004573 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.004860 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004512 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006649 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005406 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.011349 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.005652 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006041 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.008056 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.012242 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005299 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006754 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.004750 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006103 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.007925 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.004045 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.006726 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.008479 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.008377 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006284 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.004780 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.007761 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004361 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004472 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.003864 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.003925 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008021 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005625 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004141 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005060 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004960 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006357 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005434 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007617 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.013457 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005235 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.005813 |
| 4 1 3 1 | 7 20 1 2 | 96 63 | (-) 6296 | -0.003775 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.003906 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004520 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.005941 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.005970 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.003814 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004223 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005511 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.003909 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.005422 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004252 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009014 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006028 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.013659 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005434 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007617 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005048 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.008617 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.004780 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.004732 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005135 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.004852 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005393 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.003915 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004224 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.004840 |
| 3 3 2 1 | 17 18 1 2 | 39 41 | (-) 15959 | -0.003775 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005625 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.004963 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006303 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.005831 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.003923 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.004815 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004023 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004127 |
| 3 1 2 3 | 5 18 1 1 | 27 75 | (-) 18259 | -0.003775 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.003764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8829 %
Double Excitation Contribution (+/-): 0.2263 % / 0.8908 %
||T1||/||T2|| : 9.4084
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 | | 0.803675 |
| 1 2 | 3 1 | 49 | | -0.557648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021222 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.025203 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021139
*******************************************************************************
--------------------------
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 0.3621649684 9.8550101027
2 0.4352433069 11.8435728483
3 0.4855676764 13.2129686022
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.917160506510925
@@ 3 2 -459.844082168040700
@@ 3 3 -459.793757798528588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1273 %
Double Excitation Contribution : 3.8727 %
||T1||/||T2|| : 4.9822
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 | | 0.945545 |
| 1 3 | 4 1 | 61 | | 0.212265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.053810 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.073878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2370 %
Double Excitation Contribution : 3.7630 %
||T1||/||T2|| : 5.0571
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 | | 0.603464 |
| 1 3 | 3 1 | 60 | | 0.706191 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.039060 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.047850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9665 %
Double Excitation Contribution : 4.0335 %
||T1||/||T2|| : 4.8777
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 | | 0.742960 |
| 1 3 | 3 1 | 60 | | -0.620117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.045527 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.047117 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060670 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.054815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040167
*******************************************************************************
--------------------------
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 0.3479553908 9.4683478271
2 0.4024176377 10.9503409520
3 0.4774837827 12.9929946642
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.931370084113212
@@ 3 2 -459.876907837229965
@@ 3 3 -459.801841692249923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9201 %
Double Excitation Contribution (+/-): 0.2279 % / 0.8520 %
||T1||/||T2|| : 9.5710
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 | | 0.911370 |
| 1 3 | 2 1 | 59 | | 0.227744 |
| 1 3 | 4 1 | 61 | | 0.285687 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025503 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.031680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1144 %
Double Excitation Contribution (+/-): 0.1685 % / 0.7171 %
||T1||/||T2|| : 10.5792
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 | | -0.295277 |
| 1 3 | 2 1 | 59 | | 0.502080 |
| 1 3 | 3 1 | 60 | | 0.756284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004292 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005111 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.007428 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004042 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005048 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008617 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005434 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007617 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005406 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.012242 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006754 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006103 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.011349 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.005652 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006041 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.007925 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004045 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.006726 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.010220 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005516 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.008479 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.008377 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006284 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.004780 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.007761 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004361 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004520 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.005941 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006678 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005625 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005420 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005060 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004960 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007193 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.006852 |
| 4 1 2 1 | 2 35 1 2 | 48 78 | (-) 7748 | 0.003775 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.005422 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004252 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009014 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006028 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.013659 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006303 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004981 |
| 1 1 3 1 | 17 6 1 1 | 74 6 | (-) 574 | 0.003780 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.003848 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007308 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005084 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.010509 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.004132 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.004667 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.004573 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.004860 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004512 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006649 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.005422 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004252 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009014 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006028 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.013659 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.003814 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004223 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005511 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.003909 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.006930 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.005371 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006020 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.013457 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005235 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.005813 |
| 1 1 3 1 | 14 35 1 2 | 71 78 | (-) 7771 | -0.003775 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.003906 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.009251 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009334 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.005831 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005825 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004224 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.014469 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.003864 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008021 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005625 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.015374 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008825 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.005571 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.004960 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.003888 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005048 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.008617 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004141 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004195 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004455 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.003975 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004580 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004214 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.004819 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004431 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006048 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004089 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005582 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006357 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005434 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007617 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004074 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006303 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004224 |
| 3 2 2 1 | 6 18 1 2 | 28 41 | (-) 15948 | -0.003775 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005625 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.005831 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.004780 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.005970 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.004852 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.004750 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.003925 |
| 4 1 1 2 | 5 29 2 1 | 16 75 | (-) 18248 | -0.003775 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005625 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.003923 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.004732 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005299 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.004815 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.004858 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006230 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.004840 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004023 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004127 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.004963 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.008056 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.006594 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.005602 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.005970 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005135 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004498 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004472 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005393 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.003915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.003764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8829 %
Double Excitation Contribution (+/-): 0.2263 % / 0.8908 %
||T1||/||T2|| : 9.4084
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 | | 0.803675 |
| 1 3 | 3 1 | 60 | | -0.557648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.025203 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031100 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021139
*******************************************************************************
--------------------------
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 0.5179599983 14.0944085180
2 0.5216244299 14.1941227755
3 0.5593213607 15.2199084439
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.761365476659989
@@ 4 2 -459.757701045011004
@@ 4 3 -459.720004114179346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0285 %
Double Excitation Contribution : 3.9715 %
||T1||/||T2|| : 4.9173
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 | | 0.689601 |
| 3 2 | 1 1 | 23 | | 0.689601 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.049381 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.059138 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.049381 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.059138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2342 %
Double Excitation Contribution : 3.7658 %
||T1||/||T2|| : 5.0552
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 | | 0.690140 |
| 3 2 | 1 1 | 23 | | -0.690140 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046636 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.046636 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.046636 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.046636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2959 %
Double Excitation Contribution : 3.7041 %
||T1||/||T2|| : 5.0988
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 | | 0.688574 |
| 3 2 | 2 1 | 24 | | -0.688578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007831 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007831 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009703 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011130 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009703 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011130 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010360 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.011300 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.015783 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.031981 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008423 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016366 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011113 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.008815 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.019025 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.008662 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019654 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.031981 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016366 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019025 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.019654 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.031981 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019025 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016366 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.019654 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010360 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011113 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.011300 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.008815 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.015782 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.031981 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.019025 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008423 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.008662 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016366 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019654 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.010343 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.015335 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.010343 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.010343 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.015335 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.007779 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.015335 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.007778 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007778 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007779 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.010343 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.015335 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.020191 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012033 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.009212 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012383 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015957 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010052 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.011715 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.014055 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018120 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008284 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010759 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008316 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018172 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009085 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008245 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.020191 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012033 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.014044 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012208 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.010695 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.014044 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010944 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.007927 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012208 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008256 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018172 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.014044 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012208 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009424 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009719 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.017516 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.020191 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009503 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012033 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032124 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014979 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014171 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018172 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009612 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018172 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013183 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.010694 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009719 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010944 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.007927 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012208 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.008256 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013183 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017516 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.020191 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009502 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012033 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015956 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010052 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018172 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018119 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010759 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008315 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018172 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009424 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.009212 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.014044 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032124 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014979 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014171 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018172 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012383 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.011715 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.014055 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009612 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008284 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018172 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009085 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196261
Printed all double excitations greater than 0.007698
*******************************************************************************
--------------------------
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 0.5068051002 13.7908683004
2 0.5221900762 14.2095147938
3 0.5348757423 14.5547093270
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.772520374743294
@@ 4 2 -459.757135398730838
@@ 4 3 -459.744449732664748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0223 %
Double Excitation Contribution (+/-): 0.1803 % / 0.7974 %
||T1||/||T2|| : 10.0637
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 | | 0.698562 |
| 3 2 | 1 1 | 23 | | 0.698562 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.022247 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.022247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8355 %
Double Excitation Contribution (+/-): 0.1918 % / 0.9727 %
||T1||/||T2|| : 9.2127
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 | | -0.699443 |
| 3 2 | 1 1 | 23 | | 0.699443 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.028516 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.028516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1765 %
Double Excitation Contribution (+/-): 0.1361 % / 0.6874 %
||T1||/||T2|| : 10.9740
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 | | 0.694615 |
| 3 2 | 2 1 | 24 | | 0.694615 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003867 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003867 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005354 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005694 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005354 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005694 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004456 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004854 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004105 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008063 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005499 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005142 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005074 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004794 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016116 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008313 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004004 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.008946 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009398 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004794 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016116 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004004 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.008946 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008313 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009398 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004456 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004854 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004105 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008063 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005142 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005074 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005499 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005609 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005116 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.003754 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.005399 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.004687 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.003755 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.005399 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.007914 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004198 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.006549 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.007914 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005173 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004198 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003705 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003705 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005116 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005609 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.004562 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.006682 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004211 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008221 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004494 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005128 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.003873 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003951 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.005860 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.003864 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007097 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006601 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003858 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004366 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005525 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004329 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004802 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004334 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005213 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005436 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.004933 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.007263 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005490 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.003704 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004056 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006234 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004146 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009287 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.004931 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008891 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006267 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010473 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.004833 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006056 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.015753 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005167 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006578 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006016 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004819 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003861 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004691 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005436 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.004931 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005490 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.003704 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004056 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006234 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004146 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004691 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.008891 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006267 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010473 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.004833 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006056 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005213 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008221 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005128 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009287 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004494 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006601 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005525 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004329 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.004562 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.006682 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004933 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.007263 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.015753 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005167 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006578 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006016 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004211 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.003873 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003951 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.005860 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.003864 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007097 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004819 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003858 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004366 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003861 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004802 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.003630
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 : -460.2793254749182665
Iter. 1: Coupled cluster CC3 energy : -460.2880391287680482
Iter. 2: Coupled cluster CC3 energy : -460.2884969278594554
Iter. 3: Coupled cluster CC3 energy : -460.2886026256156242
Iter. 4: Coupled cluster CC3 energy : -460.2886048113867901
Iter. 5: Coupled cluster CC3 energy : -460.2886029786035920
Iter. 6: Coupled cluster CC3 energy : -460.2886031403970719
Iter. 7: Coupled cluster CC3 energy : -460.2886032143239845
Iter. 8: Coupled cluster CC3 energy : -460.2886032162980428
CC3 energy converged to within 0.10D-07 is -460.288603216298
Final 2-norm of the CC vector function: 5.79454069D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0382895696
Total RSTAR energy: -460.2793254749
Total CC3 energy: -460.2886032163
+--------------------------------------------+
! 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= 0.564438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5161383035 14.0448376811
2 0.5294542915 14.4071841484
3 0.5619873527 15.2924537768
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.772464912831538
@@ 1 2 -459.759148924768965
@@ 1 3 -459.726615863548261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1199 %
Double Excitation Contribution : 3.8801 %
||T1||/||T2|| : 4.9772
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 | | 0.689920 |
| 3 3 | 1 1 | 110 | | -0.689920 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060421 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.039396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9461 %
Double Excitation Contribution : 6.0539 %
||T1||/||T2|| : 3.9393
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 | | 0.910140 |
| 1 1 | 4 2 | 47 | | 0.194939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057020 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.063069 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.063069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6275 %
Double Excitation Contribution : 5.3725 %
||T1||/||T2|| : 4.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.285870 |
| 2 2 | 1 1 | 87 | | 0.642669 |
| 3 3 | 1 1 | 110 | | 0.642669 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057796 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.087783 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046357
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= 0.561987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516139 14.044866
2 0.529455 14.407199
3 0.561987 15.292456
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 -459.726615766736302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1199 %
Double Excitation Contribution : 3.8801 %
||T1||/||T2|| : 4.9772
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 | | 0.689920 |
| 3 3 | 1 1 | 110 | | -0.689920 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060421 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.039396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9462 %
Double Excitation Contribution : 6.0538 %
||T1||/||T2|| : 3.9393
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 | | 0.910139 |
| 1 1 | 4 2 | 47 | | 0.194939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.057020 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.063069 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.063069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6275 %
Double Excitation Contribution : 5.3725 %
||T1||/||T2|| : 4.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.285871 |
| 2 2 | 1 1 | 87 | | 0.642668 |
| 3 3 | 1 1 | 110 | | 0.642668 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.057796 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.087782 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.057796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046357
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= 0.529455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516181 14.045987
2 0.529495 14.408286
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.759108443751529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1275 %
Double Excitation Contribution : 3.8725 %
||T1||/||T2|| : 4.9823
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 | | 0.689948 |
| 3 3 | 1 1 | 110 | | -0.689948 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060331 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9644 %
Double Excitation Contribution : 6.0356 %
||T1||/||T2|| : 3.9457
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 | | 0.910246 |
| 1 1 | 4 2 | 47 | | 0.194945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.056916 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.062863 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.062863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.193871
Printed all double excitations greater than 0.049135
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516196 14.046413
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.772407023576648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1312 %
Double Excitation Contribution : 3.8688 %
||T1||/||T2|| : 4.9848
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 | | 0.689961 |
| 3 3 | 1 1 | 110 | | -0.689961 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060284 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039338
--------------------------
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= 0.506805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4851258410 13.2009456504
2 0.4944704875 13.4552264163
3 0.5054364201 13.7536246200
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.803477375271598
@@ 1 2 -459.794132728780767
@@ 1 3 -459.783166796236685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0989 %
Double Excitation Contribution (+/-): 0.3298 % / 0.5712 %
||T1||/||T2|| : 10.4871
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 | | 0.308403 |
| 2 2 | 1 1 | 87 | | 0.627845 |
| 3 3 | 1 1 | 110 | | 0.627845 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.035326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8523 %
Double Excitation Contribution (+/-): 0.3050 % / 0.8427 %
||T1||/||T2|| : 9.2808
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 | | 0.449865 |
| 1 1 | 3 2 | 46 | | 0.294949 |
| 1 1 | 4 2 | 47 | | 0.244581 |
| 2 2 | 1 1 | 87 | | -0.272931 |
| 2 2 | 2 1 | 88 | | -0.466614 |
| 3 3 | 1 1 | 110 | | -0.272931 |
| 3 3 | 2 1 | 111 | | -0.466614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.006125 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.006043 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.011270 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.007615 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007527 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005082 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004294 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005405 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004691 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006318 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005193 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005314 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.008847 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.006939 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005309 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005719 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.005382 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004897 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.013986 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004529 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007691 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005352 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008631 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005063 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011538 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004448 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013625 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.011564 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007939 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006147 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006020 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.007357 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004347 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004323 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.007841 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006924 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.006612 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005412 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004437 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004371 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006427 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.007272 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004687 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004897 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.013986 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004529 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007691 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005352 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008631 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005063 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011538 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004448 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013625 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.011564 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007939 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006147 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006020 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.007357 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004347 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004323 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.007841 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006924 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.006612 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005412 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004437 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004371 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006427 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.007272 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004687 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.010493 |
| 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005211 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004656 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.015196 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005577 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.006719 |
| 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004286 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005577 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.006719 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005217 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005887 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005887 |
| 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004286 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.010493 |
| 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005211 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004656 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005180 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004914 |
| 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.005086 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.004497 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005638 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005771 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.004285 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011132 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005313 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004530 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004636 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004295 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.007621 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.008736 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.005534 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.004853 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006088 |
| 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.005086 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011132 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005313 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.007621 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.004853 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006088 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.011371 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.005456 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.011371 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.005456 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.008366 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.008366 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005180 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004914 |
| 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.005086 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011132 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005313 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.007621 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.004853 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006088 |
| 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.005086 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.004497 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005638 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005771 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.004285 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011132 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005313 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004530 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004636 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004295 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.007621 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.008736 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.005534 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.004853 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006088 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.011371 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.005456 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.011371 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.005456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.004285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8311 %
Double Excitation Contribution (+/-): 0.2163 % / 0.9526 %
||T1||/||T2|| : 9.1953
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 | | -0.697924 |
| 3 3 | 1 1 | 110 | | 0.697924 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021623
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= 0.505436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485125 13.200935
2 0.494470 13.455216
3 0.505436 13.753613
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 -459.783167236787563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0989 %
Double Excitation Contribution (+/-): 0.3298 % / 0.5712 %
||T1||/||T2|| : 10.4871
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 | | 0.308405 |
| 2 2 | 1 1 | 87 | | 0.627844 |
| 3 3 | 1 1 | 110 | | 0.627844 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.035326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8523 %
Double Excitation Contribution (+/-): 0.3050 % / 0.8427 %
||T1||/||T2|| : 9.2808
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 | | 0.449862 |
| 1 1 | 3 2 | 46 | | 0.294948 |
| 1 1 | 4 2 | 47 | | 0.244579 |
| 2 2 | 1 1 | 87 | | -0.272937 |
| 2 2 | 2 1 | 88 | | -0.466613 |
| 3 3 | 1 1 | 110 | | -0.272937 |
| 3 3 | 2 1 | 111 | | -0.466613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.006125 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.006043 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.011270 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.007615 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007527 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005082 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004294 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005405 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004691 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006318 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005193 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005314 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.008847 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.006939 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005309 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005719 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.005382 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004897 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.013986 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004529 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007691 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005352 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008631 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005063 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011538 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004448 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013625 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.011564 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007939 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006147 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006020 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.007357 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004347 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004323 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.007841 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006924 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.006612 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005412 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004437 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004371 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006427 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.007272 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004687 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004897 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.013986 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004529 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007691 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005352 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008631 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005063 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011538 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004448 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013625 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.011564 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007939 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006147 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006020 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.007357 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004347 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004323 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.007841 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006924 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.006612 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005412 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004437 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004371 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006427 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.007272 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004687 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.010492 |
| 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005211 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004656 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.015196 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005577 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.006719 |
| 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004286 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005577 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.006719 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005217 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005887 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005887 |
| 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004286 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.010492 |
| 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005211 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004656 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005180 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004914 |
| 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.005086 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.004497 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005638 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005771 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011132 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005313 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004530 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004636 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004295 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.007621 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.008736 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.005534 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.004853 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006088 |
| 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.005086 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011132 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005313 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.007621 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.004853 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006088 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.011371 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.005456 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.011371 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.005456 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.008366 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.008366 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005180 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004914 |
| 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.005086 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011132 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005313 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.007621 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.004853 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006088 |
| 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.005086 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.004497 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005638 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005771 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011132 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005313 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004530 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004636 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004295 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.007621 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.008736 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.005534 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.004853 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006088 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.011371 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.005456 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.011371 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.005456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.004285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8311 %
Double Excitation Contribution (+/-): 0.2163 % / 0.9526 %
||T1||/||T2|| : 9.1953
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 | | -0.697924 |
| 3 3 | 1 1 | 110 | | 0.697924 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021623
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= 0.494470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485122 13.200848
2 0.494467 13.455132
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.794136183286582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0989 %
Double Excitation Contribution (+/-): 0.3298 % / 0.5713 %
||T1||/||T2|| : 10.4870
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 | | 0.308421 |
| 2 2 | 1 1 | 87 | | 0.627834 |
| 3 3 | 1 1 | 110 | | 0.627834 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.035326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8524 %
Double Excitation Contribution (+/-): 0.3050 % / 0.8427 %
||T1||/||T2|| : 9.2809
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 | | 0.449839 |
| 1 1 | 3 2 | 46 | | 0.294944 |
| 1 1 | 4 2 | 47 | | 0.244570 |
| 2 2 | 1 1 | 87 | | -0.272983 |
| 2 2 | 2 1 | 88 | | -0.466604 |
| 3 3 | 1 1 | 110 | | -0.272983 |
| 3 3 | 2 1 | 111 | | -0.466604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.006125 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.006043 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.011270 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | 0.007614 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | 0.007527 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.005081 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004294 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005404 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | 0.004691 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | 0.006318 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005192 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005314 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.008846 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | 0.006938 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005308 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005719 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.005382 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004897 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.013986 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004529 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | -0.007690 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.005351 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008631 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005063 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.011537 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004448 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.013625 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.011563 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007938 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.006146 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006020 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.007358 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | 0.004347 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | -0.004323 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.007842 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.006925 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.006612 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.005412 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004437 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (+) 3963 | -0.004371 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | (-) 3963 | 0.006427 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | 0.007271 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.004687 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004897 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.013986 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004529 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | -0.007690 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.005351 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008631 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005063 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.011537 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004448 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.013625 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.011563 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007938 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.006146 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006020 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.007358 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | 0.004347 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | -0.004323 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.007842 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.006925 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.006612 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.005412 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004437 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (+) 6263 | -0.004371 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | (-) 6263 | 0.006427 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | 0.007271 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.004687 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.010492 |
| 2 2 2 2 | 4 1 1 1 | 90 87 | (-) 4092 | -0.005212 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004656 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.015199 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005576 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.006719 |
| 3 2 3 2 | 4 1 1 1 | 113 87 | (-) 6415 | -0.004287 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005576 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.006719 |
| 3 2 3 2 | 2 2 1 1 | 111 88 | (+) 6193 | 0.005217 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.005887 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.005887 |
| 3 2 3 2 | 1 4 1 1 | 110 90 | (-) 6085 | 0.004287 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.010492 |
| 3 3 3 3 | 4 1 1 1 | 113 110 | (-) 6438 | -0.005212 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004656 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | 0.005180 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | -0.004914 |
| 1 2 2 1 | 5 1 1 1 | 51 1 | (-) 10054 | 0.005087 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.004497 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.005638 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | 0.005771 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | 0.011132 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005313 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | 0.004530 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.004636 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004295 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.007621 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.008736 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | (-) 9931 | 0.005534 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | (-) 10078 | 0.004853 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006088 |
| 4 2 3 1 | 1 1 1 1 | 90 1 | (-) 12784 | -0.005087 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011132 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005313 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.007621 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.004853 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | -0.006088 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.011371 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | -0.005456 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.011371 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | 0.005456 |
| 4 1 3 2 | 3 5 1 1 | 92 51 | (+) 13015 | 0.008366 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.008366 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | 0.005180 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | -0.004914 |
| 4 3 2 1 | 1 1 1 1 | 47 1 | (-) 14910 | -0.005087 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011132 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005313 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.007621 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.004853 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | -0.006088 |
| 1 3 3 1 | 5 1 1 1 | 62 1 | (-) 15720 | -0.005087 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.004497 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.005638 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | 0.005771 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.011132 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005313 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | 0.004530 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.004636 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004295 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.007621 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.008736 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | (-) 15564 | 0.005534 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | (-) 15744 | -0.004853 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006088 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.011371 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | -0.005456 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | 0.011371 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | 0.005456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.004285
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485120 13.200775
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.803483633678866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0989 %
Double Excitation Contribution (+/-): 0.3298 % / 0.5713 %
||T1||/||T2|| : 10.4870
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 | | 0.308421 |
| 2 2 | 1 1 | 87 | | 0.627834 |
| 3 3 | 1 1 | 110 | | 0.627834 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.035326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018985
*******************************************************************************
--------------------------
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= 0.485568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3600516674 9.7975042578
2 0.4337428080 11.8027421979
3 0.4833590317 13.1528683226
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.928551548871155
@@ 2 2 -459.854860408257991
@@ 2 3 -459.805244184610899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3239 %
Double Excitation Contribution : 4.6761 %
||T1||/||T2|| : 4.5150
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 | | 0.941444 |
| 1 2 | 4 1 | 50 | | 0.211873 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.084430 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.064848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6972 %
Double Excitation Contribution : 4.3028 %
||T1||/||T2|| : 4.7160
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 | | 0.603354 |
| 1 2 | 3 1 | 49 | | 0.704073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053267 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.044127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1905 %
Double Excitation Contribution : 4.8095 %
||T1||/||T2|| : 4.4489
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 | | 0.740007 |
| 1 2 | 3 1 | 49 | | -0.617401 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.055651 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.061208 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.051796 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.067871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043861
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= 0.483359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360052 9.797525
2 0.433745 11.802794
3 0.483360 13.152901
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 -459.805242983522191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3239 %
Double Excitation Contribution : 4.6761 %
||T1||/||T2|| : 4.5150
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 | | 0.941445 |
| 1 2 | 4 1 | 50 | | 0.211871 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.084431 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.064848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6972 %
Double Excitation Contribution : 4.3028 %
||T1||/||T2|| : 4.7160
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 | | 0.603358 |
| 1 2 | 3 1 | 49 | | 0.704070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053266 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.044127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1905 %
Double Excitation Contribution : 4.8095 %
||T1||/||T2|| : 4.4489
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 | | 0.740002 |
| 1 2 | 3 1 | 49 | | -0.617407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.055651 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.061209 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.051796 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.067870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043861
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= 0.433745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360106 9.798986
2 0.433804 11.804420
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.854798738605723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3425 %
Double Excitation Contribution : 4.6575 %
||T1||/||T2|| : 4.5245
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 | | 0.941560 |
| 1 2 | 4 1 | 50 | | 0.211830 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.084148 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.064553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7077 %
Double Excitation Contribution : 4.2923 %
||T1||/||T2|| : 4.7220
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 | | 0.603419 |
| 1 2 | 3 1 | 49 | | 0.704105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053146 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.044011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360182 9.801061
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.928420824941043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3675 %
Double Excitation Contribution : 4.6325 %
||T1||/||T2|| : 4.5372
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 | | 0.941704 |
| 1 2 | 4 1 | 50 | | 0.211802 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.083771 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.064157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043047
*******************************************************************************
--------------------------
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= 0.477484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3465036007 9.4288426085
2 0.4017054820 10.9309622093
3 0.4757934630 12.9469987270
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.942099615609834
@@ 2 2 -459.886897734322815
@@ 2 3 -459.812809753270813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2899 % / 1.0274 %
||T1||/||T2|| : 8.6551
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 | | 0.912114 |
| 1 2 | 2 1 | 48 | | 0.224852 |
| 1 2 | 4 1 | 50 | | 0.283831 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036493 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.024536 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.030736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.2016 % / 0.8260 %
||T1||/||T2|| : 9.8144
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 | | -0.288712 |
| 1 2 | 2 1 | 48 | | 0.506027 |
| 1 2 | 3 1 | 49 | | 0.755343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004330 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005561 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008127 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004329 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.004596 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008249 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.006246 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.007479 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006545 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.008061 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.012168 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005969 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.010089 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009970 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006266 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006052 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004400 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017124 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009449 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006986 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005785 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005556 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006663 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.016697 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.006345 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.005545 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004146 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.005695 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004533 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009681 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006416 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014531 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006691 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005584 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009369 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006726 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004437 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004669 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004909 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004939 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005344 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004316 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004531 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005230 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004774 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006551 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004468 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005940 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006737 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007729 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004257 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005475 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004090 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007811 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005413 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011199 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.004499 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.005150 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.004992 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005052 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004655 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006813 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005691 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.012888 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006369 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006264 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.009779 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014511 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006269 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008001 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005107 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006529 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.009009 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.004545 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.007249 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.010003 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.009797 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.007066 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005294 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008312 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004664 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004970 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004172 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004219 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008551 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005785 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004360 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005516 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005360 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006705 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005614 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007826 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.015293 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005774 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006158 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004066 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004600 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006098 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006726 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004314 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004686 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005915 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.004083 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.005695 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004533 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009681 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006416 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014531 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005614 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007826 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005584 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009369 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005294 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.005241 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005721 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.005360 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005785 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.004086 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004400 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.005238 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005785 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005138 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006691 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006266 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.004347 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005312 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004229 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004358 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.004055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6406 %
Double Excitation Contribution (+/-): 0.2866 % / 1.0729 %
||T1||/||T2|| : 8.5182
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 | | 0.802308 |
| 1 2 | 3 1 | 49 | | -0.557697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025640 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029640 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023319
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= 0.475793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346502 9.428805
2 0.401705 10.930958
3 0.475792 12.946969
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 -459.812810855514613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2899 % / 1.0274 %
||T1||/||T2|| : 8.6551
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 | | 0.912118 |
| 1 2 | 2 1 | 48 | | 0.224844 |
| 1 2 | 4 1 | 50 | | 0.283828 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036493 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.024536 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.030736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.2016 % / 0.8260 %
||T1||/||T2|| : 9.8144
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 | | -0.288698 |
| 1 2 | 2 1 | 48 | | 0.506032 |
| 1 2 | 3 1 | 49 | | 0.755344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004330 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005561 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008127 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004329 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.004596 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008248 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.006245 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.007479 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006545 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.008061 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.012169 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005969 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.010089 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009971 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006266 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006052 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004400 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017124 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009449 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006986 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005785 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005556 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006663 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.016697 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.006345 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.005545 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004146 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.005694 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004533 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009681 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006416 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014531 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006691 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005584 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009369 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006726 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004437 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004669 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004909 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004939 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005344 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004316 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004531 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005230 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004774 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006551 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004468 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005940 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006737 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007729 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004257 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005475 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004089 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007811 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005414 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011199 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.004499 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.005150 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.004992 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005052 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004655 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006813 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005691 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.012887 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006369 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006264 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.009778 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014511 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006269 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008001 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005107 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006529 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.009009 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.004544 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.007250 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.010003 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.009797 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.007066 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005294 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008312 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004664 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004970 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004172 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004219 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008551 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005785 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004360 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005516 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005360 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006705 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005614 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007826 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.015293 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005774 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006158 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004066 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004600 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006098 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006726 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004314 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004686 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005915 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.004083 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.005694 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004533 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009681 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006416 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014531 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005614 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007826 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005584 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009369 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005294 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.005241 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005721 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.005360 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005785 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.004086 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004400 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.005238 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005785 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005138 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006691 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006266 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.004347 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005312 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004230 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004358 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.004055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6406 %
Double Excitation Contribution (+/-): 0.2866 % / 1.0729 %
||T1||/||T2|| : 8.5182
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 | | 0.802305 |
| 1 2 | 3 1 | 49 | | -0.557700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025640 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029640 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023319
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= 0.401705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346568 9.430596
2 0.401771 10.932757
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 -459.886831770903598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6904 %
Double Excitation Contribution (+/-): 0.2878 % / 1.0217 %
||T1||/||T2|| : 8.6810
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 | | 0.912197 |
| 1 2 | 2 1 | 48 | | 0.224805 |
| 1 2 | 4 1 | 50 | | 0.283774 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036311 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.024351 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.030539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9764 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8231 %
||T1||/||T2|| : 9.8332
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 | | -0.288648 |
| 1 2 | 2 1 | 48 | | 0.506078 |
| 1 2 | 3 1 | 49 | | 0.755364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004327 |
| 2 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005555 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008114 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004325 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.004562 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.008206 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | 0.006220 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.007463 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006537 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.008021 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.012117 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | -0.005961 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | 0.010068 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | 0.009960 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | 0.006257 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.006048 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004397 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.017082 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.009436 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006981 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005783 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005554 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006636 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.016639 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | 0.006321 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | -0.005530 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004142 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | 0.005681 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004527 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009668 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | -0.006407 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | -0.014512 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | -0.006686 |
| 2 1 1 1 | 22 24 2 2 | 45 67 | (-) 6645 | -0.005574 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | -0.009355 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006707 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004430 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004664 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | -0.004900 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | 0.004920 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | 0.005334 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (-) 6843 | -0.004308 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | 0.004522 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | 0.005220 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | -0.004765 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006538 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (-) 7042 | -0.004461 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005933 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | -0.006723 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | 0.007715 |
| 2 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | 0.004253 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005464 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.004079 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | -0.007801 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005405 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011183 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | -0.004488 |
| 1 1 2 1 | 10 33 1 1 | 56 33 | (-) 3256 | -0.005143 |
| 1 1 2 1 | 11 33 1 1 | 57 33 | (-) 3257 | 0.004984 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | -0.005049 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | 0.004654 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006810 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | -0.005680 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.012813 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006341 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.006254 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.009703 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.014419 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006235 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007961 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.005095 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006517 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.008979 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.004531 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.007239 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | 0.009951 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.009752 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.007043 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | 0.005286 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008300 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | -0.004657 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.004959 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (-) 6448 | 0.004165 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004212 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008540 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005783 |
| 1 1 2 1 | 43 24 1 2 | 89 67 | (-) 6689 | 0.004354 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005503 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.005350 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | 0.006695 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | -0.005614 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.007825 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.015247 |
| 4 1 3 1 | 4 20 1 2 | 93 63 | (-) 6293 | 0.005764 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | -0.006154 |
| 4 1 3 1 | 8 20 1 2 | 97 63 | (-) 6297 | -0.004064 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | -0.004599 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | 0.006096 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006707 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.004299 |
| 2 3 1 3 | 13 10 2 1 | 36 119 | (-) 11836 | 0.004677 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.005907 |
| 2 3 1 3 | 18 10 2 1 | 41 119 | (-) 11841 | 0.004079 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | -0.005681 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004527 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009668 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | 0.006407 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | 0.014512 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005614 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | -0.007825 |
| 4 3 3 3 | 4 9 1 1 | 93 118 | (-) 11793 | 0.005574 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | 0.009355 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | 0.005286 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.005226 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.005704 |
| 4 3 1 1 | 2 12 2 2 | 13 35 | (-) 15525 | 0.005352 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.005777 |
| 4 3 1 1 | 6 20 1 2 | 6 43 | (-) 16062 | -0.004083 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | -0.004397 |
| 3 3 2 1 | 23 13 1 2 | 45 36 | (-) 15625 | -0.005231 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005783 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | 0.005135 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.006686 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | 0.006257 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | 0.004333 |
| 2 3 3 1 | 5 12 1 2 | 50 35 | (-) 15562 | -0.005302 |
| 2 3 3 1 | 22 13 1 2 | 67 36 | (-) 15647 | 0.004224 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004352 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.004047
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346615 9.431876
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.941988122388977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6955 %
Double Excitation Contribution (+/-): 0.2865 % / 1.0180 %
||T1||/||T2|| : 8.6980
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 | | 0.912248 |
| 1 2 | 2 1 | 48 | | 0.224777 |
| 1 2 | 4 1 | 50 | | 0.283738 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.036200 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | -0.024245 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.030422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022843
*******************************************************************************
--------------------------
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= 0.485568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3600516674 9.7975042578
2 0.4337428080 11.8027421979
3 0.4833590317 13.1528683226
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.928551548871269
@@ 3 2 -459.854860408258048
@@ 3 3 -459.805244184610956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3239 %
Double Excitation Contribution : 4.6761 %
||T1||/||T2|| : 4.5150
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 | | 0.941444 |
| 1 3 | 4 1 | 61 | | 0.211873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.064848 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.084430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6972 %
Double Excitation Contribution : 4.3028 %
||T1||/||T2|| : 4.7160
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 | | 0.603354 |
| 1 3 | 3 1 | 60 | | 0.704073 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.044127 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1905 %
Double Excitation Contribution : 4.8095 %
||T1||/||T2|| : 4.4489
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 | | 0.740007 |
| 1 3 | 3 1 | 60 | | -0.617401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.051796 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.055651 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.067871 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.061208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043861
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= 0.483359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360052 9.797525
2 0.433745 11.802794
3 0.483360 13.152901
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 -459.805242983522362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3239 %
Double Excitation Contribution : 4.6761 %
||T1||/||T2|| : 4.5150
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 | | 0.941445 |
| 1 3 | 4 1 | 61 | | 0.211871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.064848 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.084431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6972 %
Double Excitation Contribution : 4.3028 %
||T1||/||T2|| : 4.7160
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 | | 0.603358 |
| 1 3 | 3 1 | 60 | | 0.704070 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.044127 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1905 %
Double Excitation Contribution : 4.8095 %
||T1||/||T2|| : 4.4489
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 | | 0.740002 |
| 1 3 | 3 1 | 60 | | -0.617407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.051796 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.055651 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.067870 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.061209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043861
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= 0.433745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360106 9.798986
2 0.433804 11.804420
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.854798738605780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3425 %
Double Excitation Contribution : 4.6575 %
||T1||/||T2|| : 4.5245
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 | | 0.941560 |
| 1 3 | 4 1 | 61 | | 0.211830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.064553 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.084148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7077 %
Double Excitation Contribution : 4.2923 %
||T1||/||T2|| : 4.7220
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 | | 0.603419 |
| 1 3 | 3 1 | 60 | | 0.704105 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.044011 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360182 9.801061
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.928420824941099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3675 %
Double Excitation Contribution : 4.6325 %
||T1||/||T2|| : 4.5372
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 | | 0.941704 |
| 1 3 | 4 1 | 61 | | 0.211802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.064157 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.083771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043047
*******************************************************************************
--------------------------
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= 0.477484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3465036007 9.4288426085
2 0.4017054820 10.9309622093
3 0.4757934630 12.9469987270
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.942099615609948
@@ 3 2 -459.886897734322929
@@ 3 3 -459.812809753270926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2899 % / 1.0274 %
||T1||/||T2|| : 8.6551
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 | | 0.912114 |
| 1 3 | 2 1 | 59 | | 0.224852 |
| 1 3 | 4 1 | 61 | | 0.283831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.030736 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036493 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.024536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.2016 % / 0.8260 %
||T1||/||T2|| : 9.8144
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 | | -0.288712 |
| 1 3 | 2 1 | 59 | | 0.506027 |
| 1 3 | 3 1 | 60 | | 0.755343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004330 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005561 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008127 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004329 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005584 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009369 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005614 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007826 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005691 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014511 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008001 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006529 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.012888 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006369 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006264 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.009009 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004545 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.007249 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.012168 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005969 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.010003 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.009797 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.007066 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005294 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008312 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004664 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004600 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006098 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006986 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005785 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005556 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005516 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005360 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007729 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.007479 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.005695 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004533 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009681 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006416 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014531 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006691 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005475 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004090 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007811 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005413 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011199 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.004499 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.005150 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.004992 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005052 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004655 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006813 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.005695 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004533 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009681 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006416 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014531 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004314 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004686 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005915 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.004083 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.004596 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.008249 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.006246 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006545 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.015293 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005774 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006158 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004066 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.010089 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009970 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006266 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006052 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004400 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.016697 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004172 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008551 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005785 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017124 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009449 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.006345 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.005545 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004146 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005584 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009369 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004360 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004437 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004669 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004316 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004909 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004531 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005230 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004774 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006551 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004468 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005940 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006705 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005614 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007826 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004257 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006691 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004400 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005785 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006266 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005294 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006726 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.005360 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005107 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004219 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005785 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.004347 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.005241 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006269 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005312 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005344 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006737 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.005238 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004229 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004358 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005138 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.009779 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.008061 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006663 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006726 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005721 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004939 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004970 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005785 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.004086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.004055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6406 %
Double Excitation Contribution (+/-): 0.2866 % / 1.0729 %
||T1||/||T2|| : 8.5182
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 | | 0.802308 |
| 1 3 | 3 1 | 60 | | -0.557697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029640 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035351 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023319
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= 0.475793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346502 9.428805
2 0.401705 10.930958
3 0.475792 12.946969
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 -459.812810855514726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2899 % / 1.0274 %
||T1||/||T2|| : 8.6551
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 | | 0.912118 |
| 1 3 | 2 1 | 59 | | 0.224844 |
| 1 3 | 4 1 | 61 | | 0.283828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.030736 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036493 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.024536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.2016 % / 0.8260 %
||T1||/||T2|| : 9.8144
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 | | -0.288698 |
| 1 3 | 2 1 | 59 | | 0.506032 |
| 1 3 | 3 1 | 60 | | 0.755344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004330 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005561 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008127 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004329 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005584 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009369 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005614 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007826 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005691 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014511 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008001 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006529 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.012887 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006369 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006264 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.009009 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004544 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.007250 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.012169 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005969 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.010003 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.009797 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.007066 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005294 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008312 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004664 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004600 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006098 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006986 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005785 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005556 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005516 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005360 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007729 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.007479 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.005694 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004533 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009681 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006416 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014531 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006691 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005475 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004089 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007811 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005414 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011199 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.004499 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.005150 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.004992 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005052 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004655 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006813 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.005694 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004533 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009681 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006416 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014531 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004314 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004686 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005915 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.004083 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.004596 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.008248 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.006245 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006545 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.015293 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005774 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006158 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004066 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.010089 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009971 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006266 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006052 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004400 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.016697 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004172 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008551 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005785 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017124 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009449 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.006345 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.005545 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004146 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005584 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009369 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004360 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004437 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004669 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004316 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004909 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004531 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005230 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004774 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006551 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004468 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005940 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006705 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005614 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007826 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004257 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006691 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004400 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005785 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006266 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005294 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006726 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.005360 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005107 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004219 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005785 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.004347 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.005241 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006269 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005312 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005344 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006737 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.005238 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004230 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004358 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005138 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.009778 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.008061 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006663 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006726 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005721 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004939 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004970 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005785 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.004086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.004055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6406 %
Double Excitation Contribution (+/-): 0.2866 % / 1.0729 %
||T1||/||T2|| : 8.5182
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 | | 0.802305 |
| 1 3 | 3 1 | 60 | | -0.557700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029640 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035351 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023319
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= 0.401705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346568 9.430596
2 0.401771 10.932757
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 -459.886831770903711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6904 %
Double Excitation Contribution (+/-): 0.2878 % / 1.0217 %
||T1||/||T2|| : 8.6810
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 | | 0.912197 |
| 1 3 | 2 1 | 59 | | 0.224805 |
| 1 3 | 4 1 | 61 | | 0.283774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.030539 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036311 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.024351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9764 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8231 %
||T1||/||T2|| : 9.8332
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 | | -0.288648 |
| 1 3 | 2 1 | 59 | | 0.506078 |
| 1 3 | 3 1 | 60 | | 0.755364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004327 |
| 3 1 1 1 | 13 33 1 1 | 13 33 | (-) 3213 | -0.005555 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.008114 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004325 |
| 3 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.005574 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | 0.009355 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005614 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.007825 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | -0.005680 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.014419 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007961 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006517 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.012813 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006341 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.006254 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.008979 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.004531 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.007239 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.012117 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | -0.005961 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | 0.009951 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.009752 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.007043 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | -0.005286 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008300 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | -0.004657 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | -0.004599 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | 0.006096 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006981 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005783 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005554 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005503 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.005350 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | 0.007715 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.007463 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | -0.005681 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004527 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009668 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | 0.006407 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | 0.014512 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | -0.006686 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005464 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.004079 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | -0.007801 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005405 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011183 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | -0.004488 |
| 1 1 3 1 | 22 33 1 1 | 79 33 | (-) 3279 | -0.005143 |
| 1 1 3 1 | 23 33 1 1 | 80 33 | (-) 3280 | 0.004984 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | -0.005049 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | 0.004654 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006810 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | -0.005681 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004527 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009668 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | 0.006407 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | 0.014512 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.004299 |
| 1 1 3 1 | 26 19 1 2 | 83 62 | (-) 6183 | 0.004677 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.005907 |
| 1 1 3 1 | 31 19 1 2 | 88 62 | (-) 6188 | 0.004079 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.004562 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | 0.008206 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | 0.006220 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006537 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.015247 |
| 1 1 3 1 | 11 35 1 2 | 68 78 | (-) 7768 | 0.005764 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | -0.006154 |
| 1 1 3 1 | 15 35 1 2 | 72 78 | (-) 7772 | -0.004064 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | 0.010068 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | 0.009960 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | -0.006257 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.006048 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004397 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.016639 |
| 1 1 3 1 | 20 36 1 2 | 77 79 | (-) 7877 | 0.004165 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008540 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005783 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.017082 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.009436 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | 0.006321 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | -0.005530 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004142 |
| 1 1 3 1 | 40 38 1 2 | 97 81 | (-) 8097 | 0.005574 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | 0.009355 |
| 1 1 3 1 | 7 39 1 2 | 64 82 | (-) 8164 | -0.004354 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004430 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004664 |
| 1 1 3 1 | 15 40 1 2 | 72 83 | (-) 8272 | -0.004308 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | -0.004900 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | 0.004522 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | 0.005220 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | -0.004765 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006538 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (-) 8494 | -0.004461 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005933 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | 0.006695 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | 0.005614 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.007825 |
| 4 2 2 2 | 9 6 1 1 | 55 92 | (-) 9155 | 0.004253 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | 0.006686 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | -0.004397 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005783 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | 0.006257 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | 0.005286 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006707 |
| 4 1 1 2 | 1 23 1 1 | 1 69 | (-) 17825 | 0.005352 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.005095 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004212 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005783 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | 0.004333 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.005226 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006235 |
| 3 1 2 2 | 5 23 1 1 | 27 69 | (-) 17851 | 0.005302 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | -0.005334 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | 0.006723 |
| 3 1 2 2 | 11 24 1 1 | 33 70 | (-) 17925 | -0.005231 |
| 3 1 2 2 | 8 25 1 1 | 30 71 | (-) 17990 | 0.004224 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004352 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | 0.005135 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.009703 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.008021 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006636 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006707 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.005704 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | -0.004920 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.004959 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.005777 |
| 2 1 3 2 | 6 30 1 1 | 51 76 | (-) 18351 | 0.004083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.004047
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346615 9.431876
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.941988122389091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6955 %
Double Excitation Contribution (+/-): 0.2865 % / 1.0180 %
||T1||/||T2|| : 8.6980
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 | | 0.912248 |
| 1 3 | 2 1 | 59 | | 0.224777 |
| 1 3 | 4 1 | 61 | | 0.283738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.030422 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.036200 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | 0.024245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022843
*******************************************************************************
--------------------------
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= 0.559321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5161442548 14.0449996261
2 0.5198116429 14.1447943320
3 0.5584757149 15.1968972489
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.772458961463826
@@ 4 2 -459.768791573388512
@@ 4 3 -459.730127501439597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3284 %
Double Excitation Contribution : 4.6716 %
||T1||/||T2|| : 4.5173
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 | | 0.687074 |
| 3 2 | 1 1 | 23 | | 0.687074 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056274 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.064038 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056274 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.064038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195273
Printed all double excitations greater than 0.043228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4990 %
Double Excitation Contribution : 4.5010 %
||T1||/||T2|| : 4.6062
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 | | 0.687491 |
| 3 2 | 1 1 | 23 | | -0.687491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053689 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053689 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053689 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8449 %
Double Excitation Contribution : 4.1551 %
||T1||/||T2|| : 4.8028
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 | | 0.687031 |
| 3 2 | 2 1 | 24 | | -0.687035 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010075 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011349 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010075 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011349 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011127 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.012373 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.016673 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033940 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008838 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016847 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012349 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.009818 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.020618 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.009126 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020371 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033940 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016847 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.020618 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.020371 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033940 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.020618 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016847 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.020371 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011127 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012349 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.012373 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.009818 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.016673 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033940 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.020618 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008838 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.009126 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016847 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020371 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.008296 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.011669 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016365 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.008296 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.011669 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.008296 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.011669 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016365 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.008279 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016365 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.008279 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008279 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008279 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.008296 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.011669 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016365 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021436 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012449 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010218 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012772 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018793 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010829 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.008436 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.012791 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015153 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.019855 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008727 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011269 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008622 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018726 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009448 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008590 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021436 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012449 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.015288 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012580 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.011594 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.015288 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011720 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.008490 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012580 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008594 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018726 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.015288 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012580 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009218 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010506 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018649 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021436 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009863 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012449 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.035602 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016232 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014815 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018726 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010525 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018726 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013778 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.011594 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010506 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011720 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.008490 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012580 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.008594 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013778 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018649 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021436 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009863 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012449 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018792 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010829 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018726 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.019855 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011269 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008622 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018726 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009218 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010218 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.015288 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.035602 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016232 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014815 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018726 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012772 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.008436 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.012791 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015152 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010525 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008727 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018726 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009448 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195801
Printed all double excitations greater than 0.008154
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= 0.558476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516145 14.045017
2 0.519812 14.144808
3 0.558476 15.196916
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 -459.730126826613912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3284 %
Double Excitation Contribution : 4.6716 %
||T1||/||T2|| : 4.5173
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 | | 0.687074 |
| 3 2 | 1 1 | 23 | | 0.687074 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056274 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.064038 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056274 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.064038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195273
Printed all double excitations greater than 0.043228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4990 %
Double Excitation Contribution : 4.5010 %
||T1||/||T2|| : 4.6062
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 | | 0.687491 |
| 3 2 | 1 1 | 23 | | -0.687491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053689 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053689 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053689 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8449 %
Double Excitation Contribution : 4.1551 %
||T1||/||T2|| : 4.8028
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 | | 0.687031 |
| 3 2 | 2 1 | 24 | | -0.687035 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010075 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011349 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010075 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011349 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011127 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.012373 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | 0.016673 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033940 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008838 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016847 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012349 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.009818 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.020618 |
| 4 2 2 1 | 6 2 1 2 | 52 25 | 2452 | 0.009126 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020371 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033940 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016847 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.020618 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.020371 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033940 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.020618 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016847 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.020371 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011127 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012349 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.012373 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.009818 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.016673 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033940 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.020618 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008838 |
| 3 1 1 2 | 2 17 2 1 | 25 63 | 6225 | -0.009126 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016847 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020371 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.008296 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.011669 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | -0.016365 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.008296 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.011669 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.008296 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.011669 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | -0.016365 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | 0.008279 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | -0.016365 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | -0.008279 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.008279 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.008279 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.008296 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.011669 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | 0.016365 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021436 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012449 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010218 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012772 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.018793 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010829 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | -0.008436 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.012791 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | -0.015153 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.019855 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008727 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011269 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.008622 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018726 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009448 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | 0.008590 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021436 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012449 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.015288 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.012580 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | 0.011594 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.015288 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011720 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | -0.008490 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012580 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | 13092 | 0.008594 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018726 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.015288 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.012580 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.009218 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010506 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | 0.018649 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021436 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.009863 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012449 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.035602 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.016232 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014815 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018726 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010525 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018726 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013778 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | -0.011594 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010506 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011720 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | 0.008490 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012580 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | 16128 | -0.008594 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013778 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018649 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021436 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.009863 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012449 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.018792 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010829 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018726 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.019855 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011269 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.008622 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018726 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.009218 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010218 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.015288 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.035602 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.016232 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014815 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018726 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012772 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | 0.008436 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.012791 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | 0.015152 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010525 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008727 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018726 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009448 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | -0.008590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195801
Printed all double excitations greater than 0.008154
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= 0.519812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516193 14.046317
2 0.519853 14.145929
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.768749859572949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3396 %
Double Excitation Contribution : 4.6604 %
||T1||/||T2|| : 4.5230
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 | | 0.687115 |
| 3 2 | 1 1 | 23 | | 0.687115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056163 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063947 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056163 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5102 %
Double Excitation Contribution : 4.4898 %
||T1||/||T2|| : 4.6122
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 | | 0.687533 |
| 3 2 | 1 1 | 23 | | -0.687533 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053578 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.053578 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.053578 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.053578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042378
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516195 14.046390
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 -459.772407881632148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3396 %
Double Excitation Contribution : 4.6604 %
||T1||/||T2|| : 4.5230
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 | | 0.687115 |
| 3 2 | 1 1 | 23 | | 0.687115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.056163 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063947 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.056163 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043176
*******************************************************************************
--------------------------
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= 0.534876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5054112360 13.7529393267
2 0.5207726938 14.1709458573
3 0.5347008297 14.5499497151
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.783191980302036
@@ 4 2 -459.767830522489021
@@ 4 3 -459.753902386570132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8289 %
Double Excitation Contribution (+/-): 0.2167 % / 0.9544 %
||T1||/||T2|| : 9.1864
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 | | 0.697916 |
| 3 2 | 1 1 | 23 | | 0.697916 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025821 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6108 %
Double Excitation Contribution (+/-): 0.2349 % / 1.1543 %
||T1||/||T2|| : 8.4252
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 | | -0.698652 |
| 3 2 | 1 1 | 23 | | 0.698652 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031204 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0675 %
Double Excitation Contribution (+/-): 0.1583 % / 0.7742 %
||T1||/||T2|| : 10.3071
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 | | 0.694341 |
| 3 2 | 2 1 | 24 | | 0.694341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003889 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003889 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005509 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005803 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005509 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005803 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004708 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005238 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004295 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008571 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005670 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005677 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005411 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005063 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017119 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008576 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004314 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.009731 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009726 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005063 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017119 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004314 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.009731 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008576 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009726 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004708 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005238 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004295 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008571 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005677 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005411 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005670 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005846 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005377 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004411 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006162 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005539 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004411 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006162 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008502 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004368 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.007179 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008502 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005508 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004368 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003898 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003898 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005377 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005846 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005058 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.007641 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004386 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009479 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004937 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005467 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.004279 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004420 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006375 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.004258 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007637 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007296 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004102 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004591 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005782 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004476 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004979 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004503 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006245 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005887 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.005511 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.007947 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005858 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.004007 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004333 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006442 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004307 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009590 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005323 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009467 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006676 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011203 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005024 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006296 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017589 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005673 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006930 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006241 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005211 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003935 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004933 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005887 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005323 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005858 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.004007 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004333 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006442 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004307 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004933 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009467 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006676 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011203 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005024 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006296 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006245 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009479 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005467 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009590 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004937 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007296 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005782 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004476 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005058 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007641 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.005511 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.007947 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017589 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005673 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006930 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006241 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004386 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.004279 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004420 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006375 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.004258 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007637 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005211 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004102 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004591 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003935 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004979 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.003863
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= 0.534701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505411 13.752938
2 0.520773 14.170944
3 0.534701 14.549950
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 -459.753902361427890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8289 %
Double Excitation Contribution (+/-): 0.2167 % / 0.9544 %
||T1||/||T2|| : 9.1864
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 | | 0.697916 |
| 3 2 | 1 1 | 23 | | 0.697916 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025821 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6108 %
Double Excitation Contribution (+/-): 0.2349 % / 1.1543 %
||T1||/||T2|| : 8.4252
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 | | -0.698652 |
| 3 2 | 1 1 | 23 | | 0.698652 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031204 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0675 %
Double Excitation Contribution (+/-): 0.1583 % / 0.7742 %
||T1||/||T2|| : 10.3071
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 | | 0.694341 |
| 3 2 | 2 1 | 24 | | 0.694341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003889 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003889 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005509 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005803 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005509 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005803 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004708 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005238 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.004295 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008571 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005670 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | 0.005677 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005411 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005063 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017119 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008576 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | 0.004314 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | -0.009731 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.009726 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005063 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017119 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | 0.004314 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | 0.009731 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008576 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.009726 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004708 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005238 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | -0.004295 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008571 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | 0.005677 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005411 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005670 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005846 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005377 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.004411 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.006162 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | 0.005539 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.004411 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.006162 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | 0.008502 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | -0.004368 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | -0.007179 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | 0.008502 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.005508 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | 0.004368 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003898 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003898 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005377 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005846 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005058 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.007641 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004386 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009479 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004937 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005467 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.004279 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.004420 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.006375 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | 0.004258 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | -0.007637 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007296 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004102 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004591 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005782 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004476 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | 0.004979 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | 0.004503 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006245 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.005887 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.005511 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.007947 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005858 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | 0.004007 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | -0.004333 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006442 |
| 3 1 2 1 | 10 3 1 2 | 32 46 | (-) 13092 | 0.004307 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009590 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005323 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009467 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006676 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011203 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.005024 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006296 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.017589 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005673 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006930 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006241 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005211 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003935 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004933 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.005887 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005323 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005858 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | 0.004007 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | -0.004333 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006442 |
| 4 2 1 2 | 8 5 1 1 | 8 91 | (-) 16128 | 0.004307 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004933 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | 0.009467 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006676 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011203 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.005024 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006296 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006245 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009479 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005467 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009590 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004937 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007296 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005782 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004476 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005058 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.007641 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.005511 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.007947 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.017589 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005673 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006930 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006241 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004386 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.004279 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.004420 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.006375 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | 0.004258 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | -0.007637 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005211 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004102 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004591 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003935 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | 0.004979 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | 0.004503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.003863
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= 0.520773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505406 13.752810
2 0.520788 14.171372
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.767814846116892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8289 %
Double Excitation Contribution (+/-): 0.2167 % / 0.9544 %
||T1||/||T2|| : 9.1864
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 | | 0.697916 |
| 3 2 | 1 1 | 23 | | 0.697916 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025821 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6121 %
Double Excitation Contribution (+/-): 0.2347 % / 1.1532 %
||T1||/||T2|| : 8.4292
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 | | -0.698657 |
| 3 2 | 1 1 | 23 | | 0.698657 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.031189 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.031189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023562
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505438 13.753660
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.783165483091295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8311 %
Double Excitation Contribution (+/-): 0.2162 % / 0.9527 %
||T1||/||T2|| : 9.1950
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 | | 0.697925 |
| 3 2 | 1 1 | 23 | | 0.697925 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025779 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021623
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0382895696
Total MP2 energy: -460.2611776343
Total CC2 energy: -460.2617116052
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5211975 | 14.18250 | 114389.618 | 97.62 |
| ^1A1 | 2 | 0.5363857 | 14.59580 | 117723.056 | 96.49 |
| ^1A1 | 3 | 0.5676902 | 15.44764 | 124593.596 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4871308 | 13.25550 | 106912.861 | 99.41 |
| ^3A1 | 2 | 0.4989067 | 13.57594 | 109497.355 | 99.31 |
| ^3A1 | 3 | 0.5089429 | 13.84904 | 111700.049 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3631357 | 9.88143 | 79699.081 | 96.87 |
| ^1B1 | 2 | 0.4389709 | 11.94501 | 96342.970 | 97.34 |
| ^1B1 | 3 | 0.4882825 | 13.28684 | 107165.626 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3491177 | 9.49998 | 76622.476 | 99.09 |
| ^3B1 | 2 | 0.4050448 | 11.02183 | 88897.056 | 99.33 |
| ^3B1 | 3 | 0.4796355 | 13.05155 | 105267.828 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3631357 | 9.88143 | 79699.081 | 96.87 |
| ^1B2 | 2 | 0.4389709 | 11.94501 | 96342.970 | 97.34 |
| ^1B2 | 3 | 0.4882825 | 13.28684 | 107165.626 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3491177 | 9.49998 | 76622.476 | 99.09 |
| ^3B2 | 2 | 0.4050448 | 11.02183 | 88897.056 | 99.33 |
| ^3B2 | 3 | 0.4796355 | 13.05155 | 105267.828 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5211977 | 14.18251 | 114389.680 | 97.11 |
| ^1A2 | 2 | 0.5248513 | 14.28193 | 115191.550 | 97.26 |
| ^1A2 | 3 | 0.5653400 | 15.38368 | 124077.782 | 97.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5089433 | 13.84905 | 111700.133 | 99.23 |
| ^3A2 | 2 | 0.5260035 | 14.31328 | 115444.434 | 99.11 |
| ^3A2 | 3 | 0.5387991 | 14.66147 | 118252.726 | 99.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7405141513
2 ^1A1 -459.7253258891
3 ^1A1 -459.6940214076
1 ^3A1 -459.7745807634
2 ^3A1 -459.7628049420
3 ^3A1 -459.7527687285
1 ^1B1 -459.8985758704
2 ^1B1 -459.8227407302
3 ^1B1 -459.7734290816
1 ^3B1 -459.9125939151
2 ^3B1 -459.8566668101
3 ^3B1 -459.7820760845
1 ^1B2 -459.8985758704
2 ^1B2 -459.8227407302
3 ^1B2 -459.7734290816
1 ^3B2 -459.9125939151
2 ^3B2 -459.8566668101
3 ^3B2 -459.7820760845
1 ^1A2 -459.7405138687
2 ^1A2 -459.7368602800
3 ^1A2 -459.6963716259
1 ^3A2 -459.7527683462
2 ^3A2 -459.7357080574
3 ^3A2 -459.7229125340
Total SCF energy: -460.0382895696
Total RSTAR energy: -460.2617116052
Total CCSD energy: -460.2793254749
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5179593 | 14.09439 | 113678.931 | 96.68 |
| ^1A1 | 2 | 0.5319639 | 14.47547 | 116752.586 | 95.15 |
| ^1A1 | 3 | 0.5644379 | 15.35914 | 123879.796 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4857060 | 13.21673 | 106600.137 | 99.24 |
| ^3A1 | 2 | 0.4953075 | 13.47800 | 108707.428 | 99.05 |
| ^3A1 | 3 | 0.5068052 | 13.79087 | 111230.891 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3621650 | 9.85501 | 79486.022 | 96.13 |
| ^1B1 | 2 | 0.4352433 | 11.84357 | 95524.863 | 96.24 |
| ^1B1 | 3 | 0.4855677 | 13.21297 | 106569.786 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3479554 | 9.46835 | 76367.380 | 98.92 |
| ^3B1 | 2 | 0.4024176 | 10.95034 | 88320.462 | 99.11 |
| ^3B1 | 3 | 0.4774838 | 12.99299 | 104795.576 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3621650 | 9.85501 | 79486.022 | 96.13 |
| ^1B2 | 2 | 0.4352433 | 11.84357 | 95524.863 | 96.24 |
| ^1B2 | 3 | 0.4855677 | 13.21297 | 106569.786 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3479554 | 9.46835 | 76367.380 | 98.92 |
| ^3B2 | 2 | 0.4024176 | 10.95034 | 88320.462 | 99.11 |
| ^3B2 | 3 | 0.4774838 | 12.99299 | 104795.576 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5179600 | 14.09441 | 113679.079 | 96.03 |
| ^1A2 | 2 | 0.5216244 | 14.19412 | 114483.328 | 96.23 |
| ^1A2 | 3 | 0.5593214 | 15.21991 | 122756.848 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5068051 | 13.79087 | 111230.862 | 99.02 |
| ^3A2 | 2 | 0.5221901 | 14.20951 | 114607.473 | 98.84 |
| ^3A2 | 3 | 0.5348757 | 14.55471 | 117391.655 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7613661479
2 ^1A1 -459.7473615464
3 ^1A1 -459.7148875875
1 ^3A1 -459.7936195076
2 ^3A1 -459.7840179821
3 ^3A1 -459.7725202407
1 ^1B1 -459.9171605065
2 ^1B1 -459.8440821680
3 ^1B1 -459.7937577985
1 ^3B1 -459.9313700841
2 ^3B1 -459.8769078372
3 ^3B1 -459.8018416923
1 ^1B2 -459.9171605065
2 ^1B2 -459.8440821680
3 ^1B2 -459.7937577985
1 ^3B2 -459.9313700841
2 ^3B2 -459.8769078372
3 ^3B2 -459.8018416922
1 ^1A2 -459.7613654767
2 ^1A2 -459.7577010450
3 ^1A2 -459.7200041142
1 ^3A2 -459.7725203747
2 ^3A2 -459.7571353987
3 ^3A2 -459.7444497327
Total SCF energy: -460.0382895696
Total RSTAR energy: -460.2793254749
Total CC3 energy: -460.2886032163
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5161962 | 14.04641 | 113291.968 | 96.13 |
| ^1A1 | 2 | 0.5294948 | 14.40829 | 116210.669 | 93.96 |
| ^1A1 | 3 | 0.5619874 | 15.29246 | 123341.987 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4851196 | 13.20078 | 106471.441 | 99.10 |
| ^3A1 | 2 | 0.4944670 | 13.45513 | 108522.969 | 98.85 |
| ^3A1 | 3 | 0.5054360 | 13.75361 | 110930.374 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3601824 | 9.80106 | 79050.897 | 95.37 |
| ^1B1 | 2 | 0.4338045 | 11.80442 | 95209.077 | 95.71 |
| ^1B1 | 3 | 0.4833602 | 13.15290 | 106085.308 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3466151 | 9.43188 | 76073.219 | 98.70 |
| ^3B1 | 2 | 0.4017714 | 10.93276 | 88178.639 | 98.98 |
| ^3B1 | 3 | 0.4757924 | 12.94697 | 104424.352 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3601824 | 9.80106 | 79050.897 | 95.37 |
| ^1B2 | 2 | 0.4338045 | 11.80442 | 95209.077 | 95.71 |
| ^1B2 | 3 | 0.4833602 | 13.15290 | 106085.308 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3466151 | 9.43188 | 76073.219 | 98.70 |
| ^3B2 | 2 | 0.4017714 | 10.93276 | 88178.639 | 98.98 |
| ^3B2 | 3 | 0.4757924 | 12.94697 | 104424.352 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5161953 | 14.04639 | 113291.780 | 95.34 |
| ^1A2 | 2 | 0.5198534 | 14.14593 | 114094.623 | 95.51 |
| ^1A2 | 3 | 0.5584764 | 15.19692 | 122571.399 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5054377 | 13.75366 | 110930.759 | 98.83 |
| ^3A2 | 2 | 0.5207884 | 14.17137 | 114299.835 | 98.61 |
| ^3A2 | 3 | 0.5347009 | 14.54995 | 117353.272 | 99.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7724070236
2 ^1A1 -459.7591084438
3 ^1A1 -459.7266157667
1 ^3A1 -459.8034836337
2 ^3A1 -459.7941361833
3 ^3A1 -459.7831672368
1 ^1B1 -459.9284208249
2 ^1B1 -459.8547987386
3 ^1B1 -459.8052429835
1 ^3B1 -459.9419881224
2 ^3B1 -459.8868317709
3 ^3B1 -459.8128108555
1 ^1B2 -459.9284208249
2 ^1B2 -459.8547987386
3 ^1B2 -459.8052429835
1 ^3B2 -459.9419881224
2 ^3B2 -459.8868317709
3 ^3B2 -459.8128108555
1 ^1A2 -459.7724078816
2 ^1A2 -459.7687498596
3 ^1A2 -459.7301268266
1 ^3A2 -459.7831654831
2 ^3A2 -459.7678148461
3 ^3A2 -459.7539023614
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7027.780 1775.258
Date and time (Linux) : Wed Jan 22 19:04:24 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 57 minutes 12 seconds
Total wall time used in DALTON: 29 minutes 36 seconds
Date and time (Linux) : Wed Jan 22 19:04:24 2020
Host name : nazare074.cluster
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