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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-15.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 19:05:34 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
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.04201993 Isotope 1
1 : 0.00000000 0.00000000 -1.45798007 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 -1.4579800698
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.617206 0.000000 1.000000 0.000000
IC 0.617206 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 818817.20 MHz ( 27.312802 cm-1)
@ Nuclear repulsion energy : 11.333333333333 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 -0.74364126 -1.89014742 -6.30485312
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 1.88 seconds
Total CPU time used in HERMIT: 2.20 seconds
Total wall time used in HERMIT: 0.56 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884945 -10.710979 -8.075972 -2.624037 -0.657279
-0.249995 -0.222224 -0.038557 -0.012161
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 19:05:35 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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.80 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -459.429213849 2.54D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 2.000354
@ MULPOP H 0.28; Cl -0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.700537387 5.96D-01 -2.71D-01 5 2 2 0
Virial theorem: -V/T = 1.993844
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.716094632 1.35D-01 -1.56D-02 5 2 2 0
Virial theorem: -V/T = 1.995714
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -459.717670353 3.13D-02 -1.58D-03 5 2 2 0
Virial theorem: -V/T = 1.995374
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 5 -459.717784918 4.44D-03 -1.15D-04 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -459.717787855 9.49D-04 -2.94D-06 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -459.717788001 2.01D-04 -1.46D-07 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -459.717788007 2.66D-05 -6.85D-09 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -459.717788008 4.08D-06 -9.88D-11 5 2 2 0
Virial theorem: -V/T = 1.995395
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -459.717788008 6.63D-07 -1.25D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.717788007519 6.63D-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 -104.80599116 -10.56538097 -8.04051448 -1.26735501 -0.70892635
0.12194189 0.23400867 0.30410499 0.50892497 0.50930107
0.74023482 0.93001907 0.98361533 1.22668747 1.46170029
1.52268241 1.71077836 1.74440761 2.13244248 2.31614642
2.52749272 2.62602366 3.13505795 3.46885650 3.92793635
2 B1 -8.02384941 -0.49094280 0.29163970 0.46270824 0.88653948
1.10866996 1.35385754 1.54736737 1.80920294 2.28997540
2.37753983 3.56084415 3.81945932 3.90515228 4.28035498
4.44678323 5.16795523 5.49011037 6.61848612 7.04793834
8.12600134 9.03276547
3 B2 -8.02384941 -0.49094280 0.29163970 0.46270824 0.88653948
1.10866996 1.35385754 1.54736737 1.80920294 2.28997540
2.37753983 3.56084415 3.81945932 3.90515228 4.28035498
4.44678323 5.16795523 5.49011037 6.61848612 7.04793834
8.12600134 9.03276547
4 A2 0.50892497 1.46170029 1.52268241 2.62602366 3.92793635
3.99921657 4.22446413 4.54611389 7.86949753 8.61923053
8.87179539
E(LUMO) : 0.12194189 au (symmetry 1)
- E(HOMO) : -0.49094280 au (symmetry 2)
------------------------------------------
gap : 0.61288469 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.357 0.362
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.717788007519
@ Nuclear repulsion: 11.333333333333
@ Electronic energy: -471.051121340853
@ Final gradient norm: 0.000000663006
Date and time (Linux) : Wed Jan 22 19:05:35 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 0.0197 0.0417 -1.0222 -0.8396 -0.0190 -0.1784
2 H :s -0.0007 -0.0041 -0.0032 0.0901 0.0898 0.0566 -0.4909
3 H :s 0.0000 -0.0159 -0.0287 0.4660 0.4420 0.9674 -8.9029
4 H :s 0.0000 -0.0065 -0.0115 0.2989 0.2491 4.4404 -0.8132
5 H :pz 0.0002 0.0019 0.0011 -0.0163 -0.0079 0.0725 -0.0851
6 H :pz -0.0010 -0.0007 0.0108 -0.0215 -0.0119 -0.3224 0.0790
7 H :pz 0.0000 -0.0015 -0.0005 0.0011 0.0569 0.6932 -2.0492
11 H :dxx -0.0001 -0.0002 0.0002 0.0013 0.0062 0.0579 0.0433
12 H :dyy -0.0001 -0.0002 0.0002 0.0013 0.0062 0.0579 0.0433
13 H :dzz -0.0001 -0.0001 0.0022 -0.0043 0.0062 0.1043 0.0057
14 H :fxxz 0.0001 0.0001 -0.0008 -0.0005 0.0007 0.0284 -0.0207
15 H :fyyz 0.0001 0.0001 -0.0008 -0.0005 0.0007 0.0284 -0.0207
16 H :fzzz 0.0001 0.0002 -0.0003 -0.0007 0.0011 0.0365 -0.0204
17 Cl :s -1.0001 0.0003 0.0000 0.0002 0.0002 -0.0020 -0.0023
18 Cl :s -0.0015 1.0084 -0.0065 0.0139 0.0068 -0.0421 -0.0352
19 Cl :s -0.0037 0.0289 0.0090 -0.8632 0.4199 -0.3390 0.0501
20 Cl :s -0.0006 -0.0101 -0.0063 -0.0010 0.0169 1.2609 -0.3839
21 Cl :s 0.0027 0.0206 0.0026 0.0529 -0.1534 -0.2977 6.7613
22 Cl :s 0.0009 -0.0030 -0.0057 0.1103 0.1960 -8.6326 -0.2114
23 Cl :pz 0.0027 0.0007 -0.9833 -0.0200 -0.0159 -0.1235 0.1968
24 Cl :pz 0.0090 0.0253 0.0494 0.3302 0.8563 -0.3388 0.9076
25 Cl :pz -0.0057 -0.0151 -0.0215 -0.0135 0.0144 0.8810 -1.7278
26 Cl :pz -0.0049 -0.0211 -0.0451 -0.1033 -0.0344 -1.2424 0.4772
27 Cl :pz -0.0020 -0.0061 -0.0102 -0.0690 -0.1000 1.7091 -2.8599
28 Cl :dxx 0.0004 -0.0045 -0.0016 0.0169 0.0244 0.0280 0.0468
29 Cl :dyy 0.0004 -0.0045 -0.0016 0.0169 0.0244 0.0280 0.0468
30 Cl :dzz 0.0004 -0.0010 0.0022 -0.0408 -0.0525 -0.0027 -0.0461
31 Cl :dxx -0.0002 0.0011 0.0023 -0.0258 -0.0244 0.1789 -0.1300
32 Cl :dyy -0.0002 0.0011 0.0023 -0.0258 -0.0244 0.1789 -0.1300
33 Cl :dzz 0.0000 -0.0098 -0.0121 0.0663 0.0785 0.2827 0.2135
34 Cl :dxx 0.0000 -0.0018 0.0005 -0.0038 -0.0012 0.8499 0.5376
35 Cl :dyy 0.0000 -0.0018 0.0005 -0.0038 -0.0012 0.8499 0.5376
36 Cl :dzz 0.0000 -0.0007 0.0020 -0.0198 -0.0550 0.6118 1.4795
37 Cl :fxxz 0.0002 0.0009 0.0019 -0.0034 -0.0044 0.0068 -0.0187
38 Cl :fyyz 0.0002 0.0009 0.0019 -0.0034 -0.0044 0.0068 -0.0187
39 Cl :fzzz 0.0002 0.0010 0.0018 0.0015 0.0015 -0.0075 -0.0347
40 Cl :fxxz 0.0001 0.0007 0.0023 0.0018 -0.0004 0.2264 -0.4434
41 Cl :fyyz 0.0001 0.0007 0.0023 0.0018 -0.0004 0.2264 -0.4434
42 Cl :fzzz 0.0000 0.0006 0.0022 0.0060 0.0083 0.2311 -0.5564
43 Cl :g500 0.0000 -0.0007 -0.0003 0.0031 0.0044 0.0081 0.0106
44 Cl :g500 0.0001 -0.0014 -0.0006 0.0062 0.0089 0.0161 0.0212
45 Cl :g500 0.0001 -0.0003 0.0007 -0.0048 -0.0053 0.0067 -0.0126
46 Cl :g500 0.0000 -0.0007 -0.0003 0.0031 0.0044 0.0081 0.0106
47 Cl :g500 0.0001 -0.0003 0.0007 -0.0048 -0.0053 0.0067 -0.0126
48 Cl :g500 0.0000 0.0004 0.0010 -0.0090 -0.0110 0.0040 -0.0102
Orbital 8 9 10 11 12 13 14
1 H :s -0.1736 0.0000 -0.0985 -0.8948 0.8562 -1.4565 0.8424
2 H :s 2.0406 0.0000 0.7025 3.5670 8.7574 -5.7017 6.5902
3 H :s 6.2535 0.0000 9.2960 25.6975 37.3393 -3.8489 43.3044
4 H :s -3.8346 0.0000 5.8876 0.3631 -2.2004 0.9648 4.5209
5 H :pz -0.0984 -0.0000 0.1842 -0.5003 -0.5431 0.7779 -0.2232
6 H :pz 1.1796 0.0000 -0.6181 2.6196 5.0930 -4.0386 2.6120
7 H :pz 2.1676 0.0000 3.2933 3.3031 10.2235 1.1246 13.8287
8 H :dxx 0.0033 -0.0031 0.0003 -0.0120 0.0036 -0.0160 0.0022
9 H :dyy 0.0033 0.0031 0.0003 -0.0120 0.0036 -0.0160 0.0022
10 H :dzz 0.0305 -0.0000 0.0145 -0.0045 0.0842 -0.0323 0.0492
11 H :dxx 0.1429 0.0134 0.1456 0.1212 0.6189 -0.7434 0.6400
12 H :dyy 0.1429 -0.0134 0.1456 0.1212 0.6189 -0.7434 0.6400
13 H :dzz 0.3928 0.0000 0.2157 -0.0983 1.3824 -0.6326 1.2717
14 H :fxxz -0.0369 0.0002 0.0591 -0.1886 -0.2032 0.2576 -0.0854
15 H :fyyz -0.0369 -0.0002 0.0591 -0.1886 -0.2032 0.2576 -0.0854
16 H :fzzz -0.0258 -0.0000 0.0752 -0.2246 -0.1909 0.2861 -0.0614
17 Cl :s 0.0120 -0.0000 -0.0085 -0.0062 0.0199 0.0021 -0.0255
18 Cl :s 0.2136 -0.0000 -0.1417 -0.1176 0.3872 0.0436 -0.5043
19 Cl :s 0.4178 -0.0000 -0.0635 -0.4111 1.4900 0.2169 -1.8758
20 Cl :s -4.6152 0.0000 6.0708 5.3743 -6.9052 -0.2982 16.8002
21 Cl :s -7.2754 -0.0000 -8.7523 -22.0273 -30.0344 6.7987 -54.9379
22 Cl :s 19.8237 -0.0000 -21.6024 -5.6816 19.6565 -0.7642 -24.9155
23 Cl :pz 0.0550 0.0000 -0.2963 0.2321 0.2858 -0.6960 0.0317
24 Cl :pz -0.0295 0.0000 -1.3429 1.0767 1.3795 -2.0999 0.4058
25 Cl :pz 0.4884 -0.0000 2.2466 -1.4992 1.1376 6.3491 2.4371
26 Cl :pz 4.6608 0.0000 -0.4814 16.0546 25.1836 -25.2778 21.1960
27 Cl :pz -1.5525 0.0000 4.0027 1.9294 -0.0550 1.8055 3.6625
28 Cl :dxx -0.0766 -0.0701 0.1525 0.1303 -0.2228 -0.0093 0.2227
29 Cl :dyy -0.0766 0.0701 0.1525 0.1303 -0.2228 -0.0093 0.2227
30 Cl :dzz -0.2172 0.0000 -0.0359 -0.0440 -0.1312 -0.0169 0.3454
31 Cl :dxx -0.5345 -0.0483 0.8218 0.7287 -0.4448 -0.1301 2.7085
32 Cl :dyy -0.5345 0.0483 0.8218 0.7287 -0.4448 -0.1301 2.7085
33 Cl :dzz -1.0281 -0.0000 1.0640 0.0898 -3.0446 0.7471 1.2004
34 Cl :dxx -2.8641 -0.4887 2.6223 0.5185 -4.8267 -0.3641 3.2880
35 Cl :dyy -2.8641 0.4887 2.6223 0.5185 -4.8267 -0.3641 3.2880
36 Cl :dzz -3.8241 -0.0000 0.8597 -3.5816 -9.9308 2.4685 -2.4584
37 Cl :fxxz -0.0229 0.0003 0.0182 -0.0204 -0.0562 0.0702 -0.0065
38 Cl :fyyz -0.0229 -0.0003 0.0182 -0.0204 -0.0562 0.0702 -0.0065
39 Cl :fzzz 0.0357 0.0000 -0.0007 0.0846 0.1506 0.0128 0.0777
40 Cl :fxxz -0.1891 0.0159 0.5519 -0.7956 -0.9067 2.6114 -0.0687
41 Cl :fyyz -0.1891 -0.0159 0.5519 -0.7956 -0.9067 2.6114 -0.0687
42 Cl :fzzz -0.0449 -0.0000 0.6911 -0.1562 -0.1181 2.0099 0.5407
43 Cl :g500 -0.0250 0.0076 0.0403 0.0355 -0.0557 -0.0104 0.0778
44 Cl :g500 -0.0500 -0.0000 0.0805 0.0710 -0.1114 -0.0208 0.1555
45 Cl :g500 -0.0544 0.0037 0.0453 0.0698 -0.0239 -0.0161 0.1963
46 Cl :g500 -0.0250 -0.0076 0.0403 0.0355 -0.0557 -0.0104 0.0778
47 Cl :g500 -0.0544 -0.0037 0.0453 0.0698 -0.0239 -0.0161 0.1963
48 Cl :g500 -0.0433 0.0000 0.0025 -0.0412 -0.0371 0.0377 0.0867
Orbital 15
11 H :dxx 0.0669
12 H :dyy -0.0669
28 Cl :dxx 0.4536
29 Cl :dyy -0.4536
31 Cl :dxx -0.7971
32 Cl :dyy 0.7971
34 Cl :dxx -0.5239
35 Cl :dyy 0.5239
40 Cl :fxxz 0.0236
41 Cl :fyyz -0.0236
43 Cl :g500 0.1475
45 Cl :g500 0.1383
46 Cl :g500 -0.1475
47 Cl :g500 -0.1383
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0005 -0.0142 0.1769 -0.3311 -0.2671 0.5214 -0.8021
2 H :px 0.0005 0.0066 -0.7755 1.0027 0.1675 -2.6600 2.7872
3 H :px 0.0002 -0.0258 -0.0169 -0.9240 -5.3204 -1.6631 -0.5639
4 H :dxz -0.0004 -0.0029 0.0034 -0.0099 -0.0351 -0.0081 -0.0063
5 H :dxz 0.0001 -0.0023 -0.1403 -0.1446 -0.9577 -0.7393 -0.2655
6 H :fxxx 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
7 H :fxyy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
8 H :fxzz -0.0002 -0.0029 0.0622 -0.1337 -0.1845 0.1634 -0.3346
9 Cl :px -0.9877 0.0067 1.0330 0.2034 0.0505 2.7234 0.2892
10 Cl :px 0.0410 -0.9598 4.0293 0.7788 0.3312 8.6448 0.9039
11 Cl :px -0.0240 -0.0155 -4.8155 -0.8357 0.3032 -14.1029 -1.6734
12 Cl :px -0.0254 0.0293 8.7219 1.8509 3.5507 27.7914 3.6635
13 Cl :px -0.0088 -0.0166 -3.1397 -0.2447 0.5209 -4.2901 -0.3916
14 Cl :dxz 0.0042 0.0176 -0.0437 0.1755 -0.0444 -0.0264 -0.7541
15 Cl :dxz -0.0117 -0.0236 -0.0233 -0.2114 -1.1729 -0.5871 0.9469
16 Cl :dxz 0.0003 0.0094 -0.0574 0.5397 -2.8504 -1.0164 0.9827
17 Cl :fxxx 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
18 Cl :fxyy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
19 Cl :fxzz 0.0010 -0.0017 0.0012 0.0242 0.1305 0.0187 0.0623
20 Cl :fxxx 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
21 Cl :fxyy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
22 Cl :fxzz 0.0007 -0.0068 -1.0519 -0.1598 0.4419 -3.1394 -0.4356
23 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
24 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
25 Cl :g500 0.0012 0.0036 -0.0298 0.0030 -0.0221 -0.0722 -0.2434
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.7906 0.6006 -1.8700 -1.3170
2 H :px -0.0000 4.5873 -2.0098 6.4740 8.9527
3 H :px 0.0000 4.9719 0.5836 -2.5346 4.1091
4 H :dxz 0.0000 0.0563 0.0373 -0.0367 0.0968
5 H :dxz 0.0000 1.5861 0.5345 -1.4700 3.7508
6 H :fxxx -0.0021 -0.2675 0.2126 -0.6771 -0.4384
7 H :fxyy 0.0064 -0.2675 0.2126 -0.6771 -0.4384
8 H :fxzz 0.0000 -0.1818 0.3003 -0.8351 -0.2173
9 Cl :px 0.0000 0.6107 0.8488 0.6379 1.5018
10 Cl :px 0.0000 2.1319 4.0660 2.5577 4.8195
11 Cl :px -0.0000 -1.9814 -10.5957 -5.0629 -7.7601
12 Cl :px -0.0000 -5.3642 28.0277 15.3497 0.6857
13 Cl :px -0.0000 -0.8261 -2.5226 -1.1141 -1.6164
14 Cl :dxz -0.0000 -0.0951 -0.1859 0.5897 0.2544
15 Cl :dxz 0.0000 1.7625 0.9777 -2.4909 3.2429
16 Cl :dxz 0.0000 2.9734 0.0066 -0.5481 1.7950
17 Cl :fxxx -0.0213 0.0321 -0.1502 -0.1253 -0.0294
18 Cl :fxyy 0.0640 0.0321 -0.1502 -0.1253 -0.0294
19 Cl :fxzz 0.0000 -0.1808 -0.2850 0.2156 -0.2625
20 Cl :fxxx 0.2170 0.4047 -3.8655 -1.9045 -0.5357
21 Cl :fxyy -0.6510 0.4047 -3.8655 -1.9045 -0.5357
22 Cl :fxzz 0.0000 -1.6498 -3.6561 -2.3056 -2.3545
23 Cl :g500 -0.0022 -0.0790 -0.0978 0.2718 0.0617
24 Cl :g500 0.0065 -0.0790 -0.0978 0.2718 0.0617
25 Cl :g500 -0.0000 0.1024 -0.0726 0.1958 0.2923
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0005 -0.0142 0.1769 -0.3311 -0.2671 0.5214 -0.8021
2 H :py 0.0005 0.0066 -0.7755 1.0027 0.1675 -2.6600 2.7872
3 H :py 0.0002 -0.0258 -0.0169 -0.9240 -5.3204 -1.6631 -0.5639
4 H :dyz -0.0004 -0.0029 0.0034 -0.0099 -0.0351 -0.0081 -0.0063
5 H :dyz 0.0001 -0.0023 -0.1403 -0.1446 -0.9577 -0.7393 -0.2655
6 H :fxxy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
7 H :fyyy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
8 H :fyzz -0.0002 -0.0029 0.0622 -0.1337 -0.1845 0.1634 -0.3346
9 Cl :py -0.9877 0.0067 1.0330 0.2034 0.0505 2.7234 0.2892
10 Cl :py 0.0410 -0.9598 4.0293 0.7788 0.3312 8.6448 0.9039
11 Cl :py -0.0240 -0.0155 -4.8155 -0.8357 0.3032 -14.1029 -1.6734
12 Cl :py -0.0254 0.0293 8.7219 1.8509 3.5507 27.7914 3.6635
13 Cl :py -0.0088 -0.0166 -3.1397 -0.2447 0.5209 -4.2901 -0.3916
14 Cl :dyz 0.0042 0.0176 -0.0437 0.1755 -0.0444 -0.0264 -0.7541
15 Cl :dyz -0.0117 -0.0236 -0.0233 -0.2114 -1.1729 -0.5871 0.9469
16 Cl :dyz 0.0003 0.0094 -0.0574 0.5397 -2.8504 -1.0164 0.9827
17 Cl :fxxy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
18 Cl :fyyy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
19 Cl :fyzz 0.0010 -0.0017 0.0012 0.0242 0.1305 0.0187 0.0623
20 Cl :fxxy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
21 Cl :fyyy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
22 Cl :fyzz 0.0007 -0.0068 -1.0519 -0.1598 0.4419 -3.1394 -0.4356
23 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
24 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
25 Cl :g500 0.0012 0.0036 -0.0298 0.0030 -0.0221 -0.0722 -0.2434
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.7906 0.6006 -1.8700 -1.3170
2 H :py -0.0000 4.5873 -2.0098 6.4740 8.9527
3 H :py 0.0000 4.9719 0.5836 -2.5346 4.1091
4 H :dyz 0.0000 0.0563 0.0373 -0.0367 0.0968
5 H :dyz -0.0000 1.5861 0.5345 -1.4700 3.7508
6 H :fxxy 0.0064 -0.2675 0.2126 -0.6771 -0.4384
7 H :fyyy -0.0021 -0.2675 0.2126 -0.6771 -0.4384
8 H :fyzz 0.0000 -0.1818 0.3003 -0.8351 -0.2173
9 Cl :py 0.0000 0.6107 0.8488 0.6379 1.5018
10 Cl :py 0.0000 2.1319 4.0660 2.5577 4.8195
11 Cl :py -0.0000 -1.9814 -10.5957 -5.0629 -7.7601
12 Cl :py -0.0000 -5.3642 28.0277 15.3497 0.6857
13 Cl :py -0.0000 -0.8261 -2.5226 -1.1141 -1.6164
14 Cl :dyz -0.0000 -0.0951 -0.1859 0.5897 0.2544
15 Cl :dyz 0.0000 1.7625 0.9777 -2.4909 3.2429
16 Cl :dyz 0.0000 2.9734 0.0066 -0.5481 1.7950
17 Cl :fxxy 0.0640 0.0321 -0.1502 -0.1253 -0.0294
18 Cl :fyyy -0.0213 0.0321 -0.1502 -0.1253 -0.0294
19 Cl :fyzz 0.0000 -0.1808 -0.2850 0.2156 -0.2625
20 Cl :fxxy -0.6510 0.4047 -3.8655 -1.9045 -0.5357
21 Cl :fyyy 0.2170 0.4047 -3.8655 -1.9045 -0.5357
22 Cl :fyzz 0.0000 -1.6498 -3.6561 -2.3056 -2.3545
23 Cl :g500 0.0065 -0.0790 -0.0978 0.2718 0.0617
24 Cl :g500 -0.0022 -0.0790 -0.0978 0.2718 0.0617
25 Cl :g500 -0.0000 0.1024 -0.0726 0.1958 0.2923
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0061 0.0117 -0.0005 -0.1359 0.0000 -0.0092 -0.0741
2 H :dxy -0.0269 -0.1338 0.1348 2.0650 0.0000 0.0376 -0.4143
3 H :fxyz -0.0003 -0.0099 0.0219 0.1515 0.0000 -0.0013 -0.1189
4 Cl :dxy 0.1403 -0.9071 0.0229 -0.2311 0.0000 -0.3702 -0.0054
5 Cl :dxy 0.0966 1.5941 -0.0591 0.0159 -0.0000 -2.4546 0.0967
6 Cl :dxy 0.9775 1.0477 -0.0318 -0.3418 0.0000 -0.6109 0.0266
7 Cl :fxyz -0.0006 -0.0019 -0.0852 0.0885 0.0000 0.0429 1.0583
8 Cl :fxyz -0.0319 -0.0471 1.1315 1.1387 -0.0000 -0.0030 -0.8522
9 Cl :g500 -0.0153 -0.2951 0.0089 -0.0614 -0.2887 0.4435 -0.0395
10 Cl :g500 -0.0153 -0.2951 0.0089 -0.0614 0.2887 0.4435 -0.0395
11 Cl :g500 -0.0073 -0.2767 -0.0314 -0.2253 0.0000 0.2972 0.3721
Orbital 8 9 10
1 H :dxy -0.0228 -0.5882 0.7346
2 H :dxy -1.6379 1.9010 0.3593
3 H :fxyz -0.2611 1.4842 0.6357
4 Cl :dxy -0.0536 0.1909 -5.7266
5 Cl :dxy 0.0403 -2.2726 19.2502
6 Cl :dxy 0.1386 -0.1430 -0.2219
7 Cl :fxyz -0.7150 0.8321 0.6427
8 Cl :fxyz -0.5973 0.6408 0.0880
9 Cl :g500 -0.0517 0.1957 -1.9574
10 Cl :g500 -0.0517 0.1957 -1.9574
11 Cl :g500 1.0351 -0.2989 -2.3352
Total CPU time used in SIRIUS : 1.42 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Wed Jan 22 19:05:35 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.0784451367446763
Iter. 1: Coupled cluster CC2 energy : -460.0784147904356587
Iter. 2: Coupled cluster CC2 energy : -460.0795468680013869
Iter. 3: Coupled cluster CC2 energy : -460.0796198308164549
Iter. 4: Coupled cluster CC2 energy : -460.0795734370946661
Iter. 5: Coupled cluster CC2 energy : -460.0795756616347489
Iter. 6: Coupled cluster CC2 energy : -460.0795767710458222
Iter. 7: Coupled cluster CC2 energy : -460.0795766454384079
Iter. 8: Coupled cluster CC2 energy : -460.0795766067943759
Iter. 9: Coupled cluster CC2 energy : -460.0795766112281626
CC2 energy converged to within 0.10D-07 is -460.079576611228
Final 2-norm of the CC vector function: 1.92311334D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7177880075
Total MP2 energy: -460.0784451367
Total CC2 energy: -460.0795766112
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5243009836 14.2669555071
2 0.5656872931 15.3931342763
3 0.5711472578 15.5417074738
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.555275627600849
@@ 1 2 -459.513889318088218
@@ 1 3 -459.508429353379029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6623 %
Double Excitation Contribution : 2.3377 %
||T1||/||T2|| : 6.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.694413 |
| 3 3 | 1 2 | 285 | | 0.694413 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047700 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.030579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6964 %
Double Excitation Contribution : 3.3036 %
||T1||/||T2|| : 5.4102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.726847 |
| 2 2 | 1 2 | 239 | | 0.442907 |
| 3 3 | 1 2 | 285 | | 0.442907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.038128 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047548 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047548 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.050208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.036352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0514 %
Double Excitation Contribution : 3.9486 %
||T1||/||T2|| : 4.9321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.647267 |
| 1 1 | 2 5 | 174 | | -0.223044 |
| 2 2 | 1 2 | 239 | | -0.484012 |
| 3 3 | 1 2 | 285 | | -0.484012 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.040007 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.040007 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.055164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039742
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4912668958 13.3680522507
2 0.5123715499 13.9423391016
3 0.5186049366 14.1119581841
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.588309715448645
@@ 1 2 -459.567205061362699
@@ 1 3 -459.560971674586824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4210 %
Double Excitation Contribution (+/-): 0.2344 % / 0.3446 %
||T1||/||T2|| : 13.1040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.669293 |
| 3 3 | 1 2 | 285 | | 0.669293 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2420 %
Double Excitation Contribution (+/-): 0.1874 % / 0.5705 %
||T1||/||T2|| : 11.4427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.695053 |
| 3 3 | 1 2 | 285 | | -0.695053 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4684 %
Double Excitation Contribution (+/-): 0.1612 % / 0.3703 %
||T1||/||T2|| : 13.6793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.667151 |
| 3 3 | 2 2 | 286 | | 0.667151 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.003081 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004442 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003670 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003112 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004778 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006603 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003540 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003074 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005319 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003165 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | -0.003131 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.004808 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004158 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004377 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003457 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004354 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | 0.003120 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003540 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004767 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003689 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.003307 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003232 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003371 |
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | 0.003073 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003229 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.003081 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004442 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003670 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003112 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004778 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006603 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003540 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003074 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005319 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003165 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | -0.003131 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.004808 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004158 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004377 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003457 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004354 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.003120 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003540 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004767 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003689 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.003307 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003232 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003371 |
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | -0.003073 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003229 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009966 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | 0.002930 |
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | 0.003306 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005014 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.007218 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004826 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007249 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004704 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | 0.002998 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004826 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007249 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007124 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003241 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004027 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004675 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007124 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003241 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004027 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003588 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004704 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | -0.002998 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003588 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004675 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009966 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | 0.002930 |
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | 0.003306 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005014 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003771 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004345 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004358 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.003419 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004606 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.011010 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003104 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005287 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.007393 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003245 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.003930 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007030 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003447 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004778 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011010 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005287 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | 0.003120 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.007393 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.003930 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.003073 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007030 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003732 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010320 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003414 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.010320 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003414 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003732 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003771 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004345 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004358 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004778 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011010 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005287 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | 0.003120 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.007393 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.003930 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.003073 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007030 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.003419 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004606 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.011010 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003104 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005287 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.007393 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003245 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.003930 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007030 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003447 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003732 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.002916
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3785459825 10.3007601700
2 0.4522910512 12.3074655683
3 0.5037858748 13.7087109994
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.701030628761771
@@ 2 2 -459.627285560050780
@@ 2 3 -459.575790736401984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9403 %
Double Excitation Contribution : 3.0597 %
||T1||/||T2|| : 5.6287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.966725 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.076824 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.058194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4131 %
Double Excitation Contribution : 2.5869 %
||T1||/||T2|| : 6.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.803033 |
| 1 2 | 3 2 | 161 | | 0.496447 |
| 1 2 | 5 2 | 163 | | 0.216620 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.038207 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.040000 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.048559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0992 %
Double Excitation Contribution : 2.9008 %
||T1||/||T2|| : 5.7856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.545498 |
| 1 2 | 3 2 | 161 | | 0.785480 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.037853 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052512 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.035071 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.034575 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.045502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3691036479 10.0438211767
2 0.4167751445 11.3410285875
3 0.4916468504 13.3783913408
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.710472963314146
@@ 2 2 -459.662801466680150
@@ 2 3 -459.587929760865279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0891 %
Double Excitation Contribution (+/-): 0.2509 % / 0.6600 %
||T1||/||T2|| : 10.4298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.963471 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.030690 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.022123 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.1506 % / 0.4680 %
||T1||/||T2|| : 12.6742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.668387 |
| 1 2 | 3 2 | 161 | | 0.633277 |
| 1 2 | 5 2 | 163 | | 0.307750 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.017604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1295 %
Double Excitation Contribution (+/-): 0.2288 % / 0.6417 %
||T1||/||T2|| : 10.6713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.708022 |
| 1 2 | 3 2 | 161 | | -0.659122 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.019875 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.022463 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.025962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018660
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3785459825 10.3007601700
2 0.4522910512 12.3074655683
3 0.5037858748 13.7087109994
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.701030628761771
@@ 3 2 -459.627285560050780
@@ 3 3 -459.575790736401871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9403 %
Double Excitation Contribution : 3.0597 %
||T1||/||T2|| : 5.6287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.966725 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.076824 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.058194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4131 %
Double Excitation Contribution : 2.5869 %
||T1||/||T2|| : 6.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.803033 |
| 1 3 | 3 2 | 183 | | 0.496447 |
| 1 3 | 5 2 | 185 | | 0.216620 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.038207 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.048559 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.040000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0992 %
Double Excitation Contribution : 2.9008 %
||T1||/||T2|| : 5.7856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.545498 |
| 1 3 | 3 2 | 183 | | 0.785480 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.037853 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.045502 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.035071 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.034575 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197078
Printed all double excitations greater than 0.034064
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3691036479 10.0438211767
2 0.4167751445 11.3410285875
3 0.4916468504 13.3783913408
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.710472963314146
@@ 3 2 -459.662801466680150
@@ 3 3 -459.587929760865165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0891 %
Double Excitation Contribution (+/-): 0.2509 % / 0.6600 %
||T1||/||T2|| : 10.4298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.963471 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.030690 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028504 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.022123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.1506 % / 0.4680 %
||T1||/||T2|| : 12.6742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.668387 |
| 1 3 | 3 2 | 183 | | 0.633277 |
| 1 3 | 5 2 | 185 | | 0.307750 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.017604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1295 %
Double Excitation Contribution (+/-): 0.2288 % / 0.6417 %
||T1||/||T2|| : 10.6713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.708022 |
| 1 3 | 3 2 | 183 | | -0.659122 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.022463 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.025962 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.019875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018660
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5243010273 14.2669566959
2 0.5279430320 14.3660606852
3 0.5783955751 15.7389442195
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.555275583913499
@@ 4 2 -459.551633579210375
@@ 4 3 -459.501181036122773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1603 %
Double Excitation Contribution : 2.8397 %
||T1||/||T2|| : 5.8494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.692626 |
| 3 2 | 1 2 | 79 | | 0.692625 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050351 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044800 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044800 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3025 %
Double Excitation Contribution : 2.6975 %
||T1||/||T2|| : 6.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.691871 |
| 3 2 | 1 2 | 79 | | 0.691874 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042121 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042121 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042121 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6616 %
Double Excitation Contribution : 2.3384 %
||T1||/||T2|| : 6.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.692302 |
| 3 2 | 2 2 | 80 | | 0.692298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007261 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007261 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009556 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008961 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009556 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008961 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.006208 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008605 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.023984 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.012002 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.011459 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.023984 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.011459 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008584 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.010553 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.017885 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.006960 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.007949 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.014845 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017886 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.007949 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.014845 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.023985 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017885 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.011459 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.007949 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.014845 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.006208 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008584 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008605 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.010553 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.023985 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.017885 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.012003 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.006960 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.011459 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.007949 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.014845 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008227 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012632 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.007709 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007839 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007839 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008226 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008225 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008226 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.012632 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007839 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.007709 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.012632 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012632 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007839 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.007709 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.007709 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008243 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.009530 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010737 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008769 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.008243 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.008970 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.010308 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016673 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011200 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008781 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012969 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007397 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011832 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.012441 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007364 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010736 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.021775 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011320 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.011096 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012969 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007919 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008136 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008284 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.007543 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.012440 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007364 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010737 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008243 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012440 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.011766 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007200 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007364 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.013188 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009256 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012969 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011033 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009864 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007812 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012969 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.009531 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.010737 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008770 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.008243 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011321 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.011096 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012969 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007919 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.008970 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.010308 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011034 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009864 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007811 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012969 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012969 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011831 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.013188 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008136 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008284 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007396 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012440 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.011766 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007200 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007364 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009256 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012969 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.021774 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016674 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011200 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008781 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.007543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.006117
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5123715383 13.9423387862
2 0.5291300629 14.3983614375
3 0.5509258178 14.9914540988
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.567205072956199
@@ 4 2 -459.550446548369791
@@ 4 3 -459.528650793449856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2421 %
Double Excitation Contribution (+/-): 0.1874 % / 0.5705 %
||T1||/||T2|| : 11.4427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.695053 |
| 3 2 | 1 2 | 79 | | 0.695052 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019444 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.017412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1307 %
Double Excitation Contribution (+/-): 0.1968 % / 0.6725 %
||T1||/||T2|| : 10.6784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.699097 |
| 3 2 | 1 2 | 79 | | 0.699099 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024131 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4510 %
Double Excitation Contribution (+/-): 0.1250 % / 0.4240 %
||T1||/||T2|| : 13.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.692027 |
| 3 2 | 2 2 | 80 | | 0.692094 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003652 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003652 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004700 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004381 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004699 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004380 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003230 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004238 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006471 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003012 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004097 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004400 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.011175 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005517 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005116 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003532 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003201 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003500 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004098 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007640 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.003793 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006645 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004400 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.011175 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004097 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007638 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005516 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.003792 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006646 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003230 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004238 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006471 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005115 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003012 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003532 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004096 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003201 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003500 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003223 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005088 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003663 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004902 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003664 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004380 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.003295 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004485 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004381 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.006111 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.003850 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003882 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004901 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006323 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.006110 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003223 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004849 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.003849 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003980 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005087 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003265 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003882 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004547 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005530 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003186 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005255 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004309 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003383 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003094 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004054 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003528 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004272 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (+) 74466 | -0.003223 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.004961 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006537 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005537 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004345 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003398 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004554 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.010875 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004054 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005142 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004382 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003359 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003912 |
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | 0.003108 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003170 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004049 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003684 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005698 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003547 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005473 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006125 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.005751 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003519 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003646 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.006296 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004159 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003814 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004487 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.006390 |
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003287 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005056 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003941 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | -0.003141 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004545 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005527 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003185 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005254 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004308 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003383 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003093 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004054 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004053 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005142 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004382 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003527 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004271 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (+) 88588 | -0.003223 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.004961 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005055 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003941 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | -0.003140 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003286 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004554 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005697 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.006294 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003359 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003912 |
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | 0.003108 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003170 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004049 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003398 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005473 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006124 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.005751 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003518 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003645 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004487 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.006389 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.010872 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004158 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006536 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003814 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003546 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005536 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004344 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.002964
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.0795766112281626
Iter. 1: Coupled cluster CCSD energy : -460.0889645572797804
Iter. 2: Coupled cluster CCSD energy : -460.0931277235010839
Iter. 3: Coupled cluster CCSD energy : -460.0930522998891092
Iter. 4: Coupled cluster CCSD energy : -460.0930267621596954
Iter. 5: Coupled cluster CCSD energy : -460.0930332421131652
Iter. 6: Coupled cluster CCSD energy : -460.0930327231823185
Iter. 7: Coupled cluster CCSD energy : -460.0930327079012159
Iter. 8: Coupled cluster CCSD energy : -460.0930327577208345
Iter. 9: Coupled cluster CCSD energy : -460.0930327502978798
CCSD energy converged to within 0.10D-07 is -460.093032750298
Final 2-norm of the CC vector function: 4.01153262D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7177880075
Total RSTAR energy: -460.0795766112
Total CCSD energy: -460.0930327503
+--------------------------------------------+
! 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: 108415
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 0.5213878037 14.1876838476
2 0.5620792545 15.2949545507
3 0.5681404680 15.4598885607
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.571644946645847
@@ 1 2 -459.530953495795814
@@ 1 3 -459.524892282270685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8499 %
Double Excitation Contribution : 3.1501 %
||T1||/||T2|| : 5.5449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.691281 |
| 3 3 | 1 2 | 285 | | 0.691281 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053459 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9557 %
Double Excitation Contribution : 5.0443 %
||T1||/||T2|| : 4.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.886667 |
| 2 2 | 1 2 | 239 | | 0.246252 |
| 3 3 | 1 2 | 285 | | 0.246252 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051348 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056609 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.048026 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056609 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.048026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4116 %
Double Excitation Contribution : 4.5884 %
||T1||/||T2|| : 4.5600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.358344 |
| 1 1 | 2 5 | 174 | | -0.280990 |
| 2 2 | 1 2 | 239 | | -0.601523 |
| 3 3 | 1 2 | 285 | | -0.601523 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.046716 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.067471 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.046716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195358
Printed all double excitations greater than 0.042841
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.4899391488 13.3319224172
2 0.5103604348 13.8876138774
3 0.5153273354 14.0227701161
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.603093601507055
@@ 1 2 -459.582672315478874
@@ 1 3 -459.577705414946365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2917 %
Double Excitation Contribution (+/-): 0.2687 % / 0.4397 %
||T1||/||T2|| : 11.8395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.665802 |
| 3 3 | 1 2 | 285 | | 0.665802 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0689 %
Double Excitation Contribution (+/-): 0.1707 % / 0.7604 %
||T1||/||T2|| : 10.3149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.693582 |
| 3 3 | 1 2 | 285 | | -0.693582 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2889 %
Double Excitation Contribution (+/-): 0.1725 % / 0.5386 %
||T1||/||T2|| : 11.8163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.663837 |
| 3 3 | 2 2 | 286 | | 0.663837 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004055 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.003965 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004881 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003937 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004439 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.008187 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004350 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.006348 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.004524 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.004044 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004333 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005188 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003650 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005358 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003976 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005714 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004359 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004223 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003579 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003486 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004055 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.003965 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004881 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003937 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004439 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.008187 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004350 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.006348 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.004524 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.004044 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004333 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005188 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003650 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005358 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003976 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005714 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004359 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004223 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003579 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003486 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012810 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005898 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008335 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005932 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008150 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004559 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005932 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008150 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007549 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004177 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005004 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007549 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004177 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003695 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004559 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003695 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005004 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012810 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005898 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003863 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004200 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005050 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004361 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005380 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.013313 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.004028 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006848 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009931 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003763 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005210 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008635 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004343 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004439 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013313 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006848 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009931 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005210 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008635 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003851 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010774 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003648 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.010774 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003648 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003851 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003863 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004200 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005050 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004439 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013313 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006848 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009931 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005210 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008635 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004361 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005380 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.013313 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004028 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006848 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009931 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003763 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005210 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008635 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004343 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003851 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003373
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.3779061604 10.2833497256
2 0.4489047829 12.2153205207
3 0.5009316049 13.6310423645
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.715126589909232
@@ 2 2 -459.644127967414761
@@ 2 3 -459.592101145373022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3425 %
Double Excitation Contribution : 3.6575 %
||T1||/||T2|| : 5.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.962160 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080568 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.057341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196308
Printed all double excitations greater than 0.038249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4734 %
Double Excitation Contribution : 3.5266 %
||T1||/||T2|| : 5.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.787175 |
| 1 2 | 3 2 | 161 | | 0.506923 |
| 1 2 | 5 2 | 163 | | 0.223500 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.037798 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.042658 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.052533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1875 %
Double Excitation Contribution : 3.8125 %
||T1||/||T2|| : 5.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.558155 |
| 1 2 | 3 2 | 161 | | 0.769318 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.039275 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058969 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.049422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039051
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.3682184747 10.0197343887
2 0.4138769998 11.2621660584
3 0.4895237187 13.3206179894
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.724814275582332
@@ 2 2 -459.679155750453333
@@ 2 3 -459.603509031597412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2290 % / 0.8093 %
||T1||/||T2|| : 9.7627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.960644 |
| 1 2 | 3 2 | 161 | | 0.202588 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032625 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.020985 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.029050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1936 %
Double Excitation Contribution (+/-): 0.1486 % / 0.6578 %
||T1||/||T2|| : 11.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.662317 |
| 1 2 | 3 2 | 161 | | 0.634638 |
| 1 2 | 5 2 | 163 | | 0.312789 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.019695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9498 %
Double Excitation Contribution (+/-): 0.2140 % / 0.8362 %
||T1||/||T2|| : 9.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.711227 |
| 1 2 | 3 2 | 161 | | -0.652769 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023560 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020496
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.3779061604 10.2833497257
2 0.4489047829 12.2153205207
3 0.5009316049 13.6310423645
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.715126589908721
@@ 3 2 -459.644127967414363
@@ 3 3 -459.592101145372681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3425 %
Double Excitation Contribution : 3.6575 %
||T1||/||T2|| : 5.1323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.962160 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080568 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.057341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.196308
Printed all double excitations greater than 0.038249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4734 %
Double Excitation Contribution : 3.5266 %
||T1||/||T2|| : 5.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.787175 |
| 1 3 | 3 2 | 183 | | 0.506923 |
| 1 3 | 5 2 | 185 | | 0.223500 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.037798 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.052533 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.042658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1875 %
Double Excitation Contribution : 3.8125 %
||T1||/||T2|| : 5.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.558155 |
| 1 3 | 3 2 | 183 | | 0.769318 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.039275 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.049422 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.196150
Printed all double excitations greater than 0.039051
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.3682184747 10.0197343887
2 0.4138769998 11.2621660585
3 0.4895237187 13.3206179895
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.724814275581878
@@ 3 2 -459.679155750452708
@@ 3 3 -459.603509031597014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9617 %
Double Excitation Contribution (+/-): 0.2290 % / 0.8093 %
||T1||/||T2|| : 9.7627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.960644 |
| 1 3 | 3 2 | 183 | | 0.202588 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032625 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.029050 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.020985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1936 %
Double Excitation Contribution (+/-): 0.1486 % / 0.6578 %
||T1||/||T2|| : 11.0912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.662317 |
| 1 3 | 3 2 | 183 | | 0.634638 |
| 1 3 | 5 2 | 185 | | 0.312789 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.019695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9498 %
Double Excitation Contribution (+/-): 0.2140 % / 0.8362 %
||T1||/||T2|| : 9.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.711227 |
| 1 3 | 3 2 | 183 | | -0.652769 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023560 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020496
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.5213879240 14.1876871230
2 0.5250557293 14.2874931807
3 0.5723262282 15.5737888877
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.571644826276952
@@ 4 2 -459.567977021032732
@@ 4 3 -459.520706522145360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2207 %
Double Excitation Contribution : 3.7793 %
||T1||/||T2|| : 5.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.689031 |
| 3 2 | 1 2 | 79 | | 0.689031 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057795 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048775 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048775 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4181 %
Double Excitation Contribution : 3.5819 %
||T1||/||T2|| : 5.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.688079 |
| 3 2 | 1 2 | 79 | | 0.688079 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.045875 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.045875 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045875 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.045875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196385
Printed all double excitations greater than 0.037852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4589 %
Double Excitation Contribution : 3.5411 %
||T1||/||T2|| : 5.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.687435 |
| 3 2 | 2 2 | 80 | | 0.687431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008686 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010173 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008686 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010173 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010276 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.028508 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015643 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008013 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.014791 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.028509 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.014791 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011381 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.013417 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.023613 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.010358 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.007960 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.010687 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017833 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.023613 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.010687 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017833 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.028509 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.023613 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.014791 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.010687 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017833 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011381 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010276 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.013417 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.028509 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.023613 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015643 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010358 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.007960 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008013 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.014791 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.010687 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017833 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012004 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014479 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009074 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007807 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007807 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012004 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012004 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012004 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.014479 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007807 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009074 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.014479 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014479 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007807 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009074 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009074 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010690 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.012304 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017673 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011288 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.008045 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010690 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009310 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.011558 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018624 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011360 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009132 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018209 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013311 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.018008 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011040 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.017673 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | 0.008045 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009769 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.029434 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015525 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.013415 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018209 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011742 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007646 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008862 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.008295 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.018008 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011040 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.017673 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | -0.008045 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010690 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018008 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.015547 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009108 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011040 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.014002 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009243 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018209 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010214 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008209 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007967 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018209 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009769 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.012304 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017673 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011288 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.008045 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010690 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015525 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.013415 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018209 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011742 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009310 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.011558 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010215 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008209 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007967 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018209 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018209 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013311 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.014003 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007646 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008863 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018008 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.015547 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009108 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011040 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009243 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018209 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.029434 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018624 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011360 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009132 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.008295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196427
Printed all double excitations greater than 0.007527
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.5103605204 13.8876162053
2 0.5256963436 14.3049251830
3 0.5468269380 14.8799179050
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.582672229929642
@@ 4 2 -459.567336406715356
@@ 4 3 -459.546205812343430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0689 %
Double Excitation Contribution (+/-): 0.1707 % / 0.7604 %
||T1||/||T2|| : 10.3151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.693581 |
| 3 2 | 1 2 | 79 | | 0.693581 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021726 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8926 %
Double Excitation Contribution (+/-): 0.1838 % / 0.9237 %
||T1||/||T2|| : 9.4499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.698046 |
| 3 2 | 1 2 | 79 | | 0.698046 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027757 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2341 %
Double Excitation Contribution (+/-): 0.1260 % / 0.6399 %
||T1||/||T2|| : 11.3828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.690743 |
| 3 2 | 2 2 | 80 | | 0.690788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003786 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003786 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004776 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005217 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004775 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005217 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004036 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004809 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006944 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003959 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004905 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004068 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014282 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007450 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005412 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003792 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004166 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004346 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011052 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005327 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008468 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004068 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014281 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004346 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011051 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007449 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005326 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008468 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004036 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004808 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006943 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005412 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003959 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003791 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004904 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004166 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005521 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003708 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005078 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003709 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006508 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004085 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004876 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006508 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007357 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004152 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004703 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005077 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006147 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007357 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005178 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004151 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004142 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005521 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004703 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005974 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005752 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003600 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009083 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005642 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004067 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005512 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004713 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.005869 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006950 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005796 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004706 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004824 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.014642 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005325 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006334 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005908 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003881 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003566 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003959 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004678 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004304 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.004758 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003587 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003619 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005508 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009289 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007867 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004596 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005567 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007232 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004439 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003626 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004702 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009248 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005071 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003726 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005974 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005751 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003600 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.009082 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005641 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004066 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005512 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005325 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006333 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005908 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003881 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004712 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.005869 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005071 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003727 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004824 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.004757 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007231 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003566 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003958 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004678 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003619 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005507 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009288 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007866 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004596 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005567 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003626 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004701 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009247 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.014641 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004439 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006949 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003587 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005795 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004706 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.003501
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.0930327502978798
Iter. 1: Coupled cluster CC3 energy : -460.1030391902431234
Iter. 2: Coupled cluster CC3 energy : -460.1034077598908993
Iter. 3: Coupled cluster CC3 energy : -460.1035506000636701
Iter. 4: Coupled cluster CC3 energy : -460.1035522874643675
Iter. 5: Coupled cluster CC3 energy : -460.1035485271750645
Iter. 6: Coupled cluster CC3 energy : -460.1035490983836098
Iter. 7: Coupled cluster CC3 energy : -460.1035491567193958
Iter. 8: Coupled cluster CC3 energy : -460.1035491537415965
CC3 energy converged to within 0.10D-07 is -460.103549153742
Final 2-norm of the CC vector function: 6.36667961D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.7177880075
Total RSTAR energy: -460.0930327503
Total CC3 energy: -460.1035491537
+--------------------------------------------+
! 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: 108415
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= 0.568140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5191080683 14.1256490923
2 0.5585046389 15.1976843117
3 0.5641093389 15.3501959566
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.584441085466267
@@ 1 2 -459.545044514858546
@@ 1 3 -459.539439814864522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2581 %
Double Excitation Contribution : 3.7419 %
||T1||/||T2|| : 5.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.689243 |
| 3 3 | 1 2 | 285 | | 0.689243 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4404 %
Double Excitation Contribution : 6.5596 %
||T1||/||T2|| : 3.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.892156 |
| 2 2 | 1 2 | 239 | | 0.221906 |
| 3 3 | 1 2 | 285 | | 0.221906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060468 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.069632 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.057143 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.069632 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.057143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.193329
Printed all double excitations greater than 0.051223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3168 %
Double Excitation Contribution : 5.6832 %
||T1||/||T2|| : 4.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.294875 |
| 1 1 | 2 5 | 174 | | -0.273912 |
| 2 2 | 1 2 | 239 | | -0.616419 |
| 3 3 | 1 2 | 285 | | -0.616419 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054896 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084133 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194234
Printed all double excitations greater than 0.047679
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= 0.564109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519110 14.125702
2 0.558506 15.197719
3 0.564110 15.350215
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.539439130935307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2581 %
Double Excitation Contribution : 3.7419 %
||T1||/||T2|| : 5.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.689243 |
| 3 3 | 1 2 | 285 | | 0.689243 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4406 %
Double Excitation Contribution : 6.5594 %
||T1||/||T2|| : 3.7743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.892136 |
| 2 2 | 1 2 | 239 | | 0.221947 |
| 3 3 | 1 2 | 285 | | 0.221947 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060467 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.069631 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.057142 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.069631 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.057142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.193329
Printed all double excitations greater than 0.051223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3164 %
Double Excitation Contribution : 5.6836 %
||T1||/||T2|| : 4.0736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.295021 |
| 1 1 | 2 5 | 174 | | -0.273904 |
| 2 2 | 1 2 | 239 | | -0.616384 |
| 3 3 | 1 2 | 285 | | -0.616384 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054892 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084128 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194233
Printed all double excitations greater than 0.047681
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= 0.558506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519113 14.125775
2 0.558517 15.198033
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.545031717342795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2581 %
Double Excitation Contribution : 3.7419 %
||T1||/||T2|| : 5.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.689243 |
| 3 3 | 1 2 | 285 | | 0.689243 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4458 %
Double Excitation Contribution : 6.5542 %
||T1||/||T2|| : 3.7759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.892168 |
| 2 2 | 1 2 | 239 | | 0.221943 |
| 3 3 | 1 2 | 285 | | 0.221943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060437 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.069579 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.057114 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.069579 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.057114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.193335
Printed all double excitations greater than 0.051202
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519167 14.127252
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.584382162831957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2688 %
Double Excitation Contribution : 3.7312 %
||T1||/||T2|| : 5.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.689283 |
| 3 3 | 1 2 | 285 | | 0.689283 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059963 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038632
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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= 0.515327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4891272685 13.3098300305
2 0.5086576240 13.8412780393
3 0.5150604048 14.0155065652
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.614421885251090
@@ 1 2 -459.594891529694451
@@ 1 3 -459.588488748983082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1574 %
Double Excitation Contribution (+/-): 0.3404 % / 0.5021 %
||T1||/||T2|| : 10.8484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.666845 |
| 3 3 | 1 2 | 285 | | 0.666845 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8703 %
Double Excitation Contribution (+/-): 0.2064 % / 0.9233 %
||T1||/||T2|| : 9.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.693354 |
| 3 3 | 1 2 | 285 | | -0.693354 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1863 %
Double Excitation Contribution (+/-): 0.1988 % / 0.6149 %
||T1||/||T2|| : 11.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.664657 |
| 3 3 | 2 2 | 286 | | 0.664657 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004526 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004388 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005482 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004161 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004772 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.008920 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004612 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003775 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.007301 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005194 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.004545 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004799 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005621 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003858 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005552 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004318 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.006168 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004540 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004567 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003775 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003689 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004526 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004388 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005482 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004161 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004772 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.008920 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004612 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003775 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.007301 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005194 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.004545 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004799 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005621 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003858 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005552 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004318 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.006168 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004540 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004567 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003775 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003689 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014376 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006266 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009422 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007118 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009511 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004804 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007118 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009511 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008312 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003646 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004543 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005261 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008312 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003646 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004543 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003882 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004804 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003882 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005261 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014376 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006266 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003938 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004428 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005206 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004686 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005909 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.014351 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.004287 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007160 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003702 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.010944 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004035 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005457 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009000 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004507 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004772 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014351 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007160 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.010944 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005457 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.009000 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003975 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011398 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003763 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011398 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003763 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003975 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003938 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004428 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005206 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004772 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014351 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007160 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.010944 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005457 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.009000 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004686 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005909 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.014351 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004287 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007160 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003702 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.010944 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004035 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005457 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009000 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004507 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003975 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.003608
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= 0.515060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489127 13.309829
2 0.508658 13.841276
3 0.515060 14.015508
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 -459.588488698705930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1574 %
Double Excitation Contribution (+/-): 0.3404 % / 0.5021 %
||T1||/||T2|| : 10.8484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.666845 |
| 3 3 | 1 2 | 285 | | 0.666845 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8703 %
Double Excitation Contribution (+/-): 0.2064 % / 0.9233 %
||T1||/||T2|| : 9.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.693354 |
| 3 3 | 1 2 | 285 | | -0.693354 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1863 %
Double Excitation Contribution (+/-): 0.1988 % / 0.6149 %
||T1||/||T2|| : 11.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 2 | 240 | | 0.664657 |
| 3 3 | 2 2 | 286 | | 0.664657 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004526 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004388 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005482 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004161 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004772 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.008920 |
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004612 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003774 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.007301 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005194 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.004545 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004799 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005621 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003858 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005552 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004318 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.006168 |
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004540 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004567 |
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003775 |
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003689 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004526 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004388 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005482 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004161 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004772 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.008920 |
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004612 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003774 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.007301 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005194 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.004545 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004799 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005621 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003858 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005552 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004318 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.006168 |
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004540 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004567 |
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003775 |
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003689 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014376 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006266 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009422 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007118 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009511 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004804 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007118 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009511 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008312 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003646 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004543 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005261 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008312 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003646 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004543 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003882 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004804 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003882 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005261 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014376 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006266 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003938 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004428 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005206 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004686 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005909 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.014351 |
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.004287 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007160 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003702 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.010944 |
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004035 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005457 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009000 |
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004507 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004772 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014351 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007160 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.010944 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005457 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.009000 |
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003975 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011398 |
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003763 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011398 |
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003763 |
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003975 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003938 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004428 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005206 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004772 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014351 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007160 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.010944 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005457 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.009000 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004686 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005909 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.014351 |
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004287 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007160 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003702 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.010944 |
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004035 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005457 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009000 |
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004507 |
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003975 |
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.003608
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= 0.508658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489126 13.309796
2 0.508656 13.841233
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.594893181591942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1574 %
Double Excitation Contribution (+/-): 0.3404 % / 0.5021 %
||T1||/||T2|| : 10.8484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.666845 |
| 3 3 | 1 2 | 285 | | 0.666845 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8703 %
Double Excitation Contribution (+/-): 0.2064 % / 0.9233 %
||T1||/||T2|| : 9.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.693354 |
| 3 3 | 1 2 | 285 | | -0.693354 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021257
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489144 13.310275
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.614405544691465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1586 %
Double Excitation Contribution (+/-): 0.3397 % / 0.5016 %
||T1||/||T2|| : 10.8560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.666852 |
| 3 3 | 1 2 | 285 | | 0.666852 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018345
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.500932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3752782414 10.2118404127
2 0.4470926538 12.1660099803
3 0.4985364366 13.5658665201
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.728270912330231
@@ 2 2 -459.656456499931721
@@ 2 3 -459.605012717100635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4984 %
Double Excitation Contribution : 4.5016 %
||T1||/||T2|| : 4.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.957923 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092848 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8840 %
Double Excitation Contribution : 4.1160 %
||T1||/||T2|| : 4.8266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.790507 |
| 1 2 | 3 2 | 161 | | 0.498878 |
| 1 2 | 5 2 | 163 | | 0.219874 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045759 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049234 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4283 %
Double Excitation Contribution : 4.5717 %
||T1||/||T2|| : 4.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.547874 |
| 1 2 | 3 2 | 161 | | 0.771364 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046517 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067045 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042763
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= 0.498536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375279 10.211866
2 0.447095 12.166063
3 0.498538 13.565907
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.605011216994967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4984 %
Double Excitation Contribution : 4.5016 %
||T1||/||T2|| : 4.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.957923 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092848 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8840 %
Double Excitation Contribution : 4.1160 %
||T1||/||T2|| : 4.8266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.790511 |
| 1 2 | 3 2 | 161 | | 0.498874 |
| 1 2 | 5 2 | 163 | | 0.219873 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045759 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049234 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4283 %
Double Excitation Contribution : 4.5717 %
||T1||/||T2|| : 4.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.547866 |
| 1 2 | 3 2 | 161 | | 0.771370 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046517 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067045 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042763
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= 0.447095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375336 10.213410
2 0.447156 12.167723
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.656393557830938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5175 %
Double Excitation Contribution : 4.4825 %
||T1||/||T2|| : 4.6162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.958024 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092538 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8949 %
Double Excitation Contribution : 4.1051 %
||T1||/||T2|| : 4.8332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.790585 |
| 1 2 | 3 2 | 161 | | 0.498881 |
| 1 2 | 5 2 | 163 | | 0.219835 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045583 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049101 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040522
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375412 10.215472
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 -459.728137464701092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5414 %
Double Excitation Contribution : 4.4586 %
||T1||/||T2|| : 4.6291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.958147 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092151 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042231
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.489524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3661906840 9.9645553953
2 0.4131753589 11.2430734382
3 0.4875619229 13.2672348113
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.737358469783430
@@ 2 2 -459.690373794802099
@@ 2 3 -459.615987230799306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7065 %
Double Excitation Contribution (+/-): 0.2962 % / 0.9973 %
||T1||/||T2|| : 8.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.960072 |
| 1 2 | 3 2 | 161 | | 0.198791 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037857 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026036 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.035160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0583 %
Double Excitation Contribution (+/-): 0.1773 % / 0.7644 %
||T1||/||T2|| : 10.2561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.667944 |
| 1 2 | 3 2 | 161 | | 0.630957 |
| 1 2 | 5 2 | 163 | | 0.309437 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.022771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7079 %
Double Excitation Contribution (+/-): 0.2732 % / 1.0188 %
||T1||/||T2|| : 8.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.706204 |
| 1 2 | 3 2 | 161 | | -0.656437 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024208 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022734
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= 0.487562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366189 9.964513
2 0.413176 11.243077
3 0.487561 13.267206
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 -459.615988301156165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7065 %
Double Excitation Contribution (+/-): 0.2962 % / 0.9973 %
||T1||/||T2|| : 8.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.960073 |
| 1 2 | 3 2 | 161 | | 0.198787 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037858 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026036 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.035160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0583 %
Double Excitation Contribution (+/-): 0.1773 % / 0.7644 %
||T1||/||T2|| : 10.2561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.667947 |
| 1 2 | 3 2 | 161 | | 0.630956 |
| 1 2 | 5 2 | 163 | | 0.309436 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.022771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7079 %
Double Excitation Contribution (+/-): 0.2732 % / 1.0188 %
||T1||/||T2|| : 8.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.706199 |
| 1 2 | 3 2 | 161 | | -0.656442 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024208 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022734
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= 0.413176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366257 9.966348
2 0.413243 11.244921
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.690305895766130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7145 %
Double Excitation Contribution (+/-): 0.2940 % / 0.9914 %
||T1||/||T2|| : 8.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.960116 |
| 1 2 | 3 2 | 161 | | 0.198781 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037672 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025844 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0613 %
Double Excitation Contribution (+/-): 0.1766 % / 0.7621 %
||T1||/||T2|| : 10.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.667992 |
| 1 2 | 3 2 | 161 | | 0.630952 |
| 1 2 | 5 2 | 163 | | 0.309406 |
+-----------------------------------------------------------------------------+
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.022696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019377
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366299 9.967499
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.737250299916980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7190 %
Double Excitation Contribution (+/-): 0.2928 % / 0.9882 %
||T1||/||T2|| : 8.7786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.960142 |
| 1 2 | 3 2 | 161 | | 0.198771 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037575 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025749 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022636
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.500932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3752782414 10.2118404127
2 0.4470926538 12.1660099803
3 0.4985364366 13.5658665201
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.728270912330572
@@ 3 2 -459.656456499932176
@@ 3 3 -459.605012717101772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4984 %
Double Excitation Contribution : 4.5016 %
||T1||/||T2|| : 4.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.957923 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092848 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8840 %
Double Excitation Contribution : 4.1160 %
||T1||/||T2|| : 4.8266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.790507 |
| 1 3 | 3 2 | 183 | | 0.498878 |
| 1 3 | 5 2 | 185 | | 0.219874 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045759 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060212 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4283 %
Double Excitation Contribution : 4.5717 %
||T1||/||T2|| : 4.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.547874 |
| 1 3 | 3 2 | 183 | | 0.771364 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046517 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055379 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042763
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= 0.498536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375279 10.211866
2 0.447095 12.166063
3 0.498538 13.565907
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.605011216994455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4984 %
Double Excitation Contribution : 4.5016 %
||T1||/||T2|| : 4.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.957923 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092848 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8840 %
Double Excitation Contribution : 4.1160 %
||T1||/||T2|| : 4.8266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.790511 |
| 1 3 | 3 2 | 183 | | 0.498874 |
| 1 3 | 5 2 | 185 | | 0.219873 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045759 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060213 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4283 %
Double Excitation Contribution : 4.5717 %
||T1||/||T2|| : 4.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.547866 |
| 1 3 | 3 2 | 183 | | 0.771370 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046517 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055379 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042763
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= 0.447095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375336 10.213410
2 0.447156 12.167723
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.656393557830881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5175 %
Double Excitation Contribution : 4.4825 %
||T1||/||T2|| : 4.6162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.958024 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092538 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195466
Printed all double excitations greater than 0.042344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8949 %
Double Excitation Contribution : 4.1051 %
||T1||/||T2|| : 4.8332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.790585 |
| 1 3 | 3 2 | 183 | | 0.498881 |
| 1 3 | 5 2 | 185 | | 0.219835 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045583 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060053 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040522
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375412 10.215472
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 -459.728137464701092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5414 %
Double Excitation Contribution : 4.4586 %
||T1||/||T2|| : 4.6291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.958147 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092151 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042231
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.489524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3661906840 9.9645553953
2 0.4131753589 11.2430734382
3 0.4875619229 13.2672348114
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.737358469783715
@@ 3 2 -459.690373794802440
@@ 3 3 -459.615987230797941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7065 %
Double Excitation Contribution (+/-): 0.2962 % / 0.9973 %
||T1||/||T2|| : 8.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.960072 |
| 1 3 | 3 2 | 183 | | 0.198791 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037857 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.035160 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0583 %
Double Excitation Contribution (+/-): 0.1773 % / 0.7644 %
||T1||/||T2|| : 10.2561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.667944 |
| 1 3 | 3 2 | 183 | | 0.630957 |
| 1 3 | 5 2 | 185 | | 0.309437 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.022771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7079 %
Double Excitation Contribution (+/-): 0.2732 % / 1.0188 %
||T1||/||T2|| : 8.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.706204 |
| 1 3 | 3 2 | 183 | | -0.656437 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032270 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022734
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= 0.487562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366189 9.964513
2 0.413176 11.243077
3 0.487561 13.267206
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 -459.615988301155767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7065 %
Double Excitation Contribution (+/-): 0.2962 % / 0.9973 %
||T1||/||T2|| : 8.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.960073 |
| 1 3 | 3 2 | 183 | | 0.198787 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037858 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.035160 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0583 %
Double Excitation Contribution (+/-): 0.1773 % / 0.7644 %
||T1||/||T2|| : 10.2561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.667947 |
| 1 3 | 3 2 | 183 | | 0.630956 |
| 1 3 | 5 2 | 185 | | 0.309436 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.022771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7079 %
Double Excitation Contribution (+/-): 0.2732 % / 1.0188 %
||T1||/||T2|| : 8.7405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.706199 |
| 1 3 | 3 2 | 183 | | -0.656442 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032270 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022734
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= 0.413176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366257 9.966348
2 0.413243 11.244921
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.690305895766471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7145 %
Double Excitation Contribution (+/-): 0.2940 % / 0.9914 %
||T1||/||T2|| : 8.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.960116 |
| 1 3 | 3 2 | 183 | | 0.198781 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037672 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034941 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0613 %
Double Excitation Contribution (+/-): 0.1766 % / 0.7621 %
||T1||/||T2|| : 10.2730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.667992 |
| 1 3 | 3 2 | 183 | | 0.630952 |
| 1 3 | 5 2 | 185 | | 0.309406 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.022696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019377
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366299 9.967499
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.737250299917207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7190 %
Double Excitation Contribution (+/-): 0.2928 % / 0.9882 %
||T1||/||T2|| : 8.7786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.960142 |
| 1 3 | 3 2 | 183 | | 0.198771 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037575 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034830 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022636
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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= 0.572326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5191031855 14.1255162262
2 0.5228189379 14.2266269906
3 0.5713544033 15.5473441891
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.584445968205728
@@ 4 2 -459.580730215874212
@@ 4 3 -459.532194750411122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4705 %
Double Excitation Contribution : 4.5295 %
||T1||/||T2|| : 4.5910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686418 |
| 3 2 | 1 2 | 79 | | 0.686418 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063464 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056269 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056269 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6474 %
Double Excitation Contribution : 4.3526 %
||T1||/||T2|| : 4.6877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.685543 |
| 3 2 | 1 2 | 79 | | 0.685543 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053518 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053518 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053518 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9819 %
Double Excitation Contribution : 4.0181 %
||T1||/||T2|| : 4.8875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.686042 |
| 3 2 | 2 2 | 80 | | 0.686042 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009048 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010419 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009048 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010419 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008044 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011202 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.030408 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016567 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008303 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015320 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.030408 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015320 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012817 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015085 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.025776 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011114 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008511 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.011166 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.018586 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.025776 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.011166 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018586 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.030408 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.025776 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015320 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.011166 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018586 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008044 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012817 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011202 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015085 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.030408 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.025776 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016567 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011115 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008511 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008303 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015320 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.011166 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.018586 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013465 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015555 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009392 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008355 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008355 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013465 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013465 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013465 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015555 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008355 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009392 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015555 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015555 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008355 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009392 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009392 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011093 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014055 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019422 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012242 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.008503 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011093 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010211 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.012519 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020356 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012009 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009551 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018842 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013972 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.019246 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011514 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.019422 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | 0.008503 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009868 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033111 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016750 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014249 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018842 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012122 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008048 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009235 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.008657 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.019246 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011514 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.019422 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | -0.008503 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011093 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.019246 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.016654 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009509 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011514 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016764 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010113 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018842 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011150 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008511 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008229 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018842 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009868 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014055 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.019422 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012242 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.008503 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011093 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016750 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014249 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018842 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012122 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010211 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.012519 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011150 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008511 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008229 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018842 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018842 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013972 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016764 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008048 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009235 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.019246 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.016654 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009509 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011514 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010113 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018842 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033111 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020356 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012009 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009551 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.008657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.008018
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= 0.571354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519104 14.125537
2 0.522820 14.226644
3 0.571355 15.547366
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 -459.532193945132519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4705 %
Double Excitation Contribution : 4.5295 %
||T1||/||T2|| : 4.5910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686418 |
| 3 2 | 1 2 | 79 | | 0.686418 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063464 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056269 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056269 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195418
Printed all double excitations greater than 0.042565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6474 %
Double Excitation Contribution : 4.3526 %
||T1||/||T2|| : 4.6877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.685543 |
| 3 2 | 1 2 | 79 | | 0.685543 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053518 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053518 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053518 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9819 %
Double Excitation Contribution : 4.0181 %
||T1||/||T2|| : 4.8875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | -0.686042 |
| 3 2 | 2 2 | 80 | | 0.686042 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009048 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010419 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009048 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010419 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008044 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011202 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.030408 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016567 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008303 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015320 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.030408 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015320 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012817 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015085 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.025776 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011114 |
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008511 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.011166 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.018586 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.025776 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.011166 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018586 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.030408 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.025776 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015320 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.011166 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018586 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008044 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012817 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011202 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015085 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.030408 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.025776 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016567 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011115 |
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008511 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008303 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015320 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.011166 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.018586 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013465 |
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015555 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009392 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008355 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008355 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013465 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013465 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013465 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015555 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008355 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009392 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015555 |
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015555 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008355 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009392 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009392 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011093 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014055 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019422 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012242 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.008503 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011093 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010211 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.012519 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020356 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012009 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009551 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018842 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013972 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.019246 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011514 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.019422 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | 0.008503 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009868 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033111 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016750 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014249 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018842 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012122 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008048 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009235 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.008657 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.019246 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011514 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.019422 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | -0.008503 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011093 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.019246 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.016654 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009509 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011514 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016764 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010113 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018842 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011150 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008511 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008229 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018842 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009868 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014055 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.019422 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012242 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.008503 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011093 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016750 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014249 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018842 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012122 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010211 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.012519 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011150 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008511 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008229 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018842 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018842 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013972 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016764 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008048 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009235 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.019246 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.016654 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009509 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011514 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010113 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018842 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033111 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020356 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012009 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009551 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.008657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.008018
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= 0.522820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519163 14.127131
2 0.522870 14.228009
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.580679430132761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4849 %
Double Excitation Contribution : 4.5151 %
||T1||/||T2|| : 4.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686470 |
| 3 2 | 1 2 | 79 | | 0.686470 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063342 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056115 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056115 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6614 %
Double Excitation Contribution : 4.3386 %
||T1||/||T2|| : 4.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.685594 |
| 3 2 | 1 2 | 79 | | 0.685594 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053368 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053368 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053368 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041659
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519165 14.127209
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 -459.584383773745742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4849 %
Double Excitation Contribution : 4.5151 %
||T1||/||T2|| : 4.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.686470 |
| 3 2 | 1 2 | 79 | | 0.686470 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063342 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056115 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056115 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042498
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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= 0.546827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5086286307 13.8404890905
2 0.5237975914 14.2532575079
3 0.5466208101 14.8743088809
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.594920523030908
@@ 4 2 -459.579751562340959
@@ 4 3 -459.556928343637026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8680 %
Double Excitation Contribution (+/-): 0.2068 % / 0.9252 %
||T1||/||T2|| : 9.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.693344 |
| 3 2 | 1 2 | 79 | | 0.693345 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025573 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021356 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021356 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6552 %
Double Excitation Contribution (+/-): 0.2266 % / 1.1182 %
||T1||/||T2|| : 8.5650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.697353 |
| 3 2 | 1 2 | 79 | | 0.697353 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030835 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1251 %
Double Excitation Contribution (+/-): 0.1464 % / 0.7285 %
||T1||/||T2|| : 10.6443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.691221 |
| 3 2 | 2 2 | 80 | | 0.691220 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003830 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003830 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004944 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005346 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004944 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005346 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004274 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005214 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007403 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004185 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005084 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004294 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015255 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007741 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005993 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004103 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004344 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004689 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012117 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005563 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008828 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004294 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015255 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004689 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012117 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007741 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005563 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008828 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004274 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005214 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007403 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005993 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004185 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004103 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005084 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004344 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005786 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003923 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005371 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003923 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003901 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007361 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004149 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003901 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004944 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005654 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007361 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007977 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004339 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004877 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005371 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006805 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007977 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005548 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004339 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004404 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005786 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004877 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006812 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006556 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003974 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010040 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006093 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004321 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005743 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005153 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006357 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007633 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006133 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004914 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005090 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016621 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005829 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006790 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006157 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004050 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003833 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004173 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004868 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004493 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005788 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003974 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003860 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003949 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005893 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.010006 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.008428 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004808 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005839 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008446 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004888 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003928 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005092 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009598 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005489 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003810 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003974 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006812 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006556 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003974 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010040 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006093 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004321 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005743 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005829 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006790 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006157 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004050 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005153 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006357 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005489 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003810 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005090 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005788 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008446 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003833 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004173 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004868 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003949 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005893 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.010006 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.008428 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004808 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005839 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003928 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005092 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009598 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016621 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004888 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007633 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003860 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006133 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004914 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.003741
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= 0.546621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508629 13.840488
2 0.523798 14.253256
3 0.546621 14.874310
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 -459.556928301582559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8680 %
Double Excitation Contribution (+/-): 0.2068 % / 0.9252 %
||T1||/||T2|| : 9.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.693345 |
| 3 2 | 1 2 | 79 | | 0.693345 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025573 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021356 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021356 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6552 %
Double Excitation Contribution (+/-): 0.2266 % / 1.1182 %
||T1||/||T2|| : 8.5650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.697353 |
| 3 2 | 1 2 | 79 | | 0.697353 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030835 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1251 %
Double Excitation Contribution (+/-): 0.1464 % / 0.7285 %
||T1||/||T2|| : 10.6443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.691221 |
| 3 2 | 2 2 | 80 | | 0.691220 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003830 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003830 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004944 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005346 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004944 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005346 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004274 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005214 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007403 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004185 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005084 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004294 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015255 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007741 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005993 |
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004103 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004344 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004689 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012117 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005563 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008828 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004294 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015255 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004689 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012117 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007741 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005563 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008828 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004274 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005214 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007403 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005993 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004185 |
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004103 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005084 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004344 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005786 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003923 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005371 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003923 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003901 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007361 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004149 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003901 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004944 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005654 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007361 |
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007977 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004339 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004877 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005371 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006805 |
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007977 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005548 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004339 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004404 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005786 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004877 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006812 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006556 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003974 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010040 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006093 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004321 |
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005743 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005153 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006357 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007633 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006133 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004914 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005090 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016621 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005829 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006790 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006157 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004050 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003833 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004173 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004868 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004493 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005788 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003974 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003860 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003949 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005893 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.010006 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.008428 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004808 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005839 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008446 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004888 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003928 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005092 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009598 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005489 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003810 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003974 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006812 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006556 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003974 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010040 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006093 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004321 |
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005743 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005829 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006790 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006157 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004050 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005153 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006357 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005489 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003810 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005090 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005788 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008446 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003833 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004173 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004868 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003949 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005893 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.010006 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.008428 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004808 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005839 |
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003928 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005092 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009598 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016621 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004888 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007633 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003860 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006133 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004914 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.003741
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= 0.523798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508650 13.841062
2 0.523822 14.253927
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.579726966549345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8696 %
Double Excitation Contribution (+/-): 0.2065 % / 0.9239 %
||T1||/||T2|| : 9.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.693351 |
| 3 2 | 1 2 | 79 | | 0.693351 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025540 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021327 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021327 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6572 %
Double Excitation Contribution (+/-): 0.2262 % / 1.1166 %
||T1||/||T2|| : 8.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.697361 |
| 3 2 | 1 2 | 79 | | 0.697361 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030805 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023176
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508646 13.840959
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.594903266910421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8696 %
Double Excitation Contribution (+/-): 0.2065 % / 0.9239 %
||T1||/||T2|| : 9.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.693351 |
| 3 2 | 1 2 | 79 | | 0.693351 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025540 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021327 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021327 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021264
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.7177880075
Total MP2 energy: -460.0784451367
Total CC2 energy: -460.0795766112
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5243010 | 14.26696 | 115070.764 | 97.66 |
| ^1A1 | 2 | 0.5656873 | 15.39313 | 124154.009 | 96.70 |
| ^1A1 | 3 | 0.5711473 | 15.54171 | 125352.333 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4912669 | 13.36805 | 107820.620 | 99.42 |
| ^3A1 | 2 | 0.5123715 | 13.94234 | 112452.556 | 99.24 |
| ^3A1 | 3 | 0.5186049 | 14.11196 | 113820.626 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3785460 | 10.30076 | 83081.239 | 96.94 |
| ^1B1 | 2 | 0.4522911 | 12.30747 | 99266.411 | 97.41 |
| ^1B1 | 3 | 0.5037859 | 13.70871 | 110568.218 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3691036 | 10.04382 | 81008.886 | 99.09 |
| ^3B1 | 2 | 0.4167751 | 11.34103 | 91471.570 | 99.38 |
| ^3B1 | 3 | 0.4916469 | 13.37839 | 107904.010 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3785460 | 10.30076 | 83081.239 | 96.94 |
| ^1B2 | 2 | 0.4522911 | 12.30747 | 99266.411 | 97.41 |
| ^1B2 | 3 | 0.5037859 | 13.70871 | 110568.218 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3691036 | 10.04382 | 81008.886 | 99.09 |
| ^3B2 | 2 | 0.4167751 | 11.34103 | 91471.570 | 99.38 |
| ^3B2 | 3 | 0.4916469 | 13.37839 | 107904.010 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5243010 | 14.26696 | 115070.774 | 97.16 |
| ^1A2 | 2 | 0.5279430 | 14.36606 | 115870.101 | 97.30 |
| ^1A2 | 3 | 0.5783956 | 15.73894 | 126943.154 | 97.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5123715 | 13.94234 | 112452.553 | 99.24 |
| ^3A2 | 2 | 0.5291301 | 14.39836 | 116130.624 | 99.13 |
| ^3A2 | 3 | 0.5509258 | 14.99145 | 120914.240 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5552756276
2 ^1A1 -459.5138893181
3 ^1A1 -459.5084293534
1 ^3A1 -459.5883097154
2 ^3A1 -459.5672050614
3 ^3A1 -459.5609716746
1 ^1B1 -459.7010306288
2 ^1B1 -459.6272855601
3 ^1B1 -459.5757907364
1 ^3B1 -459.7104729633
2 ^3B1 -459.6628014667
3 ^3B1 -459.5879297609
1 ^1B2 -459.7010306288
2 ^1B2 -459.6272855601
3 ^1B2 -459.5757907364
1 ^3B2 -459.7104729633
2 ^3B2 -459.6628014667
3 ^3B2 -459.5879297609
1 ^1A2 -459.5552755839
2 ^1A2 -459.5516335792
3 ^1A2 -459.5011810361
1 ^3A2 -459.5672050730
2 ^3A2 -459.5504465484
3 ^3A2 -459.5286507934
Total SCF energy: -459.7177880075
Total RSTAR energy: -460.0795766112
Total CCSD energy: -460.0930327503
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5213878 | 14.18768 | 114431.395 | 96.85 |
| ^1A1 | 2 | 0.5620793 | 15.29495 | 123362.136 | 94.96 |
| ^1A1 | 3 | 0.5681405 | 15.45989 | 124692.419 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4899391 | 13.33192 | 107529.213 | 99.29 |
| ^3A1 | 2 | 0.5103604 | 13.88761 | 112011.167 | 99.07 |
| ^3A1 | 3 | 0.5153273 | 14.02277 | 113101.276 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3779062 | 10.28335 | 82940.814 | 96.34 |
| ^1B1 | 2 | 0.4489048 | 12.21532 | 98523.211 | 96.47 |
| ^1B1 | 3 | 0.5009316 | 13.63104 | 109941.778 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3682185 | 10.01973 | 80814.613 | 98.96 |
| ^3B1 | 2 | 0.4138770 | 11.26217 | 90835.501 | 99.19 |
| ^3B1 | 3 | 0.4895237 | 13.32062 | 107438.037 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3779062 | 10.28335 | 82940.814 | 96.34 |
| ^1B2 | 2 | 0.4489048 | 12.21532 | 98523.211 | 96.47 |
| ^1B2 | 3 | 0.5009316 | 13.63104 | 109941.778 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3682185 | 10.01973 | 80814.613 | 98.96 |
| ^3B2 | 2 | 0.4138770 | 11.26217 | 90835.501 | 99.19 |
| ^3B2 | 3 | 0.4895237 | 13.32062 | 107438.037 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5213879 | 14.18769 | 114431.421 | 96.22 |
| ^1A2 | 2 | 0.5250557 | 14.28749 | 115236.412 | 96.42 |
| ^1A2 | 3 | 0.5723262 | 15.57379 | 125611.087 | 96.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5103605 | 13.88762 | 112011.186 | 99.07 |
| ^3A2 | 2 | 0.5256963 | 14.30493 | 115377.010 | 98.89 |
| ^3A2 | 3 | 0.5468269 | 14.87992 | 120014.640 | 99.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5716449466
2 ^1A1 -459.5309534958
3 ^1A1 -459.5248922823
1 ^3A1 -459.6030936015
2 ^3A1 -459.5826723155
3 ^3A1 -459.5777054149
1 ^1B1 -459.7151265899
2 ^1B1 -459.6441279674
3 ^1B1 -459.5921011454
1 ^3B1 -459.7248142756
2 ^3B1 -459.6791557505
3 ^3B1 -459.6035090316
1 ^1B2 -459.7151265899
2 ^1B2 -459.6441279674
3 ^1B2 -459.5921011454
1 ^3B2 -459.7248142756
2 ^3B2 -459.6791557505
3 ^3B2 -459.6035090316
1 ^1A2 -459.5716448263
2 ^1A2 -459.5679770210
3 ^1A2 -459.5207065221
1 ^3A2 -459.5826722299
2 ^3A2 -459.5673364067
3 ^3A2 -459.5462058123
Total SCF energy: -459.7177880075
Total RSTAR energy: -460.0930327503
Total CC3 energy: -460.1035491537
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5191670 | 14.12725 | 113943.983 | 96.27 |
| ^1A1 | 2 | 0.5585174 | 15.19803 | 122580.407 | 93.45 |
| ^1A1 | 3 | 0.5641100 | 15.35021 | 123807.838 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4891436 | 13.31027 | 107354.612 | 99.16 |
| ^3A1 | 2 | 0.5086560 | 13.84123 | 111637.081 | 98.87 |
| ^3A1 | 3 | 0.5150605 | 14.01551 | 113042.702 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3754117 | 10.21547 | 82393.341 | 95.54 |
| ^1B1 | 2 | 0.4471556 | 12.16772 | 98139.309 | 95.89 |
| ^1B1 | 3 | 0.4985379 | 13.56591 | 109416.429 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3662989 | 9.96750 | 80393.305 | 98.72 |
| ^3B1 | 2 | 0.4132433 | 11.24492 | 90696.411 | 99.06 |
| ^3B1 | 3 | 0.4875609 | 13.26721 | 107007.237 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3754117 | 10.21547 | 82393.341 | 95.54 |
| ^1B2 | 2 | 0.4471556 | 12.16772 | 98139.309 | 95.89 |
| ^1B2 | 3 | 0.4985379 | 13.56591 | 109416.429 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3662989 | 9.96750 | 80393.305 | 98.72 |
| ^3B2 | 2 | 0.4132433 | 11.24492 | 90696.411 | 99.06 |
| ^3B2 | 3 | 0.4875609 | 13.26721 | 107007.237 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5191654 | 14.12721 | 113943.629 | 95.48 |
| ^1A2 | 2 | 0.5228697 | 14.22801 | 114756.639 | 95.66 |
| ^1A2 | 3 | 0.5713552 | 15.54737 | 125397.973 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5086459 | 13.84096 | 111634.867 | 98.87 |
| ^3A2 | 2 | 0.5238222 | 14.25393 | 114965.680 | 98.66 |
| ^3A2 | 3 | 0.5466209 | 14.87431 | 119969.409 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.5843821628
2 ^1A1 -459.5450317173
3 ^1A1 -459.5394391309
1 ^3A1 -459.6144055447
2 ^3A1 -459.5948931816
3 ^3A1 -459.5884886987
1 ^1B1 -459.7281374647
2 ^1B1 -459.6563935578
3 ^1B1 -459.6050112170
1 ^3B1 -459.7372502999
2 ^3B1 -459.6903058958
3 ^3B1 -459.6159883012
1 ^1B2 -459.7281374647
2 ^1B2 -459.6563935578
3 ^1B2 -459.6050112170
1 ^3B2 -459.7372502999
2 ^3B2 -459.6903058958
3 ^3B2 -459.6159883012
1 ^1A2 -459.5843837737
2 ^1A2 -459.5806794301
3 ^1A2 -459.5321939451
1 ^3A2 -459.5949032669
2 ^3A2 -459.5797269665
3 ^3A2 -459.5569283016
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 39029.200 10662.962
Date and time (Linux) : Wed Jan 22 22:03:18 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 50 minutes 33 seconds
Total wall time used in DALTON: 2 hours 57 minutes 44 seconds
Date and time (Linux) : Wed Jan 22 22:03:18 2020
Host name : nazare074.cluster
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