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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-28.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 19:20:43 2020
Host name : nazare086.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 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.07843720 Isotope 1
1 : 0.00000000 0.00000000 -2.72156280 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 -2.7215627969
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.150621 0.000000 1.000000 0.000000
IC 2.150621 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 234992.18 MHz ( 7.838495 cm-1)
@ Nuclear repulsion energy : 6.071428571429 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 -1.38813034 -3.52827518 -11.76905917
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120185 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.03 seconds
Total CPU time used in HERMIT: 2.36 seconds
Total wall time used in HERMIT: 0.61 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
-104.884288 -10.685276 -8.072520 -2.445829 -0.685549
-0.301842 -0.222224 -0.158249 -0.020371
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 19:20:43 2020
Host name : nazare086.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 0.81 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -460.018662507 1.43D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004101
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.084698857 2.67D-01 -6.60D-02 5 2 2 0
Virial theorem: -V/T = 1.999564
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.089494969 8.02D-02 -4.80D-03 5 2 2 0
Virial theorem: -V/T = 2.000841
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.090068517 2.30D-02 -5.74D-04 5 2 2 0
Virial theorem: -V/T = 2.000466
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.090171318 6.43D-03 -1.03D-04 5 2 2 0
Virial theorem: -V/T = 2.000508
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.090179975 1.51D-03 -8.66D-06 5 2 2 0
Virial theorem: -V/T = 2.000513
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.090180314 3.20D-04 -3.38D-07 5 2 2 0
Virial theorem: -V/T = 2.000516
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.090180331 8.08D-05 -1.68D-08 5 2 2 0
Virial theorem: -V/T = 2.000515
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.090180332 1.04D-05 -9.39D-10 5 2 2 0
Virial theorem: -V/T = 2.000515
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.090180332 1.02D-06 -1.14D-11 5 2 2 0
Virial theorem: -V/T = 2.000515
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 11 -460.090180332 3.08D-07 -2.27D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.090180331626 3.08D-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 -104.85642202 -10.57805695 -8.04479878 -1.08613771 -0.58119752
0.06703496 0.24101494 0.25377388 0.37456970 0.52075020
0.66645581 0.93889755 1.00584535 1.10591589 1.46388773
1.47768770 1.50609163 1.50666013 2.11086393 2.22914899
2.24279945 2.44714799 2.55425343 3.10863956 3.45477912
2 B1 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963
1.14047156 1.42491776 1.56175120 1.70769827 1.98112427
2.31186185 2.80974277 3.91799758 4.01775083 4.22494911
4.29852084 4.49246563 4.69967846 6.02742372 6.20635264
7.29735660 8.61580060
3 B2 -8.04345663 -0.47183608 0.30109154 0.42873226 0.75264963
1.14047156 1.42491776 1.56175120 1.70769827 1.98112427
2.31186185 2.80974277 3.91799758 4.01775083 4.22494911
4.29852084 4.49246563 4.69967846 6.02742372 6.20635264
7.29735660 8.61580060
4 A2 0.52075020 1.47768770 1.50609163 2.22914899 3.94344413
3.96160439 4.01865624 4.32340404 6.37609523 8.16690955
8.71463052
E(LUMO) : 0.06703496 au (symmetry 1)
- E(HOMO) : -0.47183608 au (symmetry 2)
------------------------------------------
gap : 0.53887103 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.472 0.396
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.090180331626
@ Nuclear repulsion: 6.071428571429
@ Electronic energy: -466.161608903054
@ Final gradient norm: 0.000000308147
Date and time (Linux) : Wed Jan 22 19:20:44 2020
Host name : nazare086.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 0.0000 -0.0000 0.0010 -0.2554 -0.6318 -0.5495 0.1582
2 H :s -0.0000 0.0002 -0.0001 0.0086 0.0209 -0.0360 -0.2343
3 H :s -0.0000 -0.0002 -0.0009 0.0731 0.0663 0.3945 2.0186
4 H :s 0.0000 -0.0001 -0.0002 0.0644 0.1059 -1.6144 -1.3437
5 H :pz 0.0001 0.0002 0.0002 -0.0003 -0.0046 -0.0391 -0.0560
6 H :pz -0.0002 -0.0009 -0.0007 -0.0160 -0.0066 0.1633 0.2138
7 H :pz -0.0000 -0.0001 -0.0002 -0.0097 -0.0219 -0.0989 -0.1950
10 H :dzz -0.0000 -0.0000 0.0000 -0.0009 -0.0011 -0.0023 -0.0104
11 H :dxx 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286
12 H :dyy 0.0000 -0.0000 0.0000 -0.0013 0.0008 -0.0318 -0.1286
13 H :dzz -0.0000 -0.0001 -0.0001 -0.0037 -0.0027 -0.0362 -0.1396
14 H :fxxz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209
15 H :fyyz 0.0000 0.0001 0.0001 0.0008 -0.0006 -0.0172 -0.0209
16 H :fzzz 0.0000 0.0001 0.0001 0.0005 -0.0009 -0.0156 -0.0245
17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0044
18 Cl :s -0.0024 1.0035 -0.0015 0.0022 0.0082 0.0100 -0.0787
19 Cl :s -0.0063 0.0104 0.0082 -0.9508 0.2431 0.2592 -0.2106
20 Cl :s -0.0012 -0.0095 0.0008 -0.0206 -0.0283 -0.1011 1.3980
21 Cl :s 0.0035 0.0171 -0.0008 0.0379 0.0156 -0.4813 -0.9844
22 Cl :s 0.0015 -0.0009 -0.0020 0.0237 0.1600 1.9617 -2.7910
23 Cl :pz 0.0026 0.0052 -0.9883 -0.0040 -0.0151 0.1224 -0.1636
24 Cl :pz 0.0084 0.0283 0.0373 0.0398 0.7149 -0.0372 -0.3499
25 Cl :pz -0.0049 -0.0179 -0.0238 -0.0059 0.0023 -0.5791 0.8531
26 Cl :pz -0.0051 -0.0177 -0.0249 0.0129 0.0254 0.9473 -1.5672
27 Cl :pz -0.0019 -0.0065 -0.0079 -0.0089 -0.0448 -0.9568 0.6874
28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156
29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0013 0.0093 0.0089 0.0156
30 Cl :dzz 0.0006 -0.0002 0.0010 -0.0044 -0.0209 -0.0226 0.1002
31 Cl :dxx 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080
32 Cl :dyy 0.0000 0.0033 0.0006 -0.0037 -0.0142 -0.0286 0.2080
33 Cl :dzz -0.0001 -0.0044 -0.0055 0.0001 0.0100 0.0060 0.1182
34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062
35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0047 -0.0074 -0.1752 0.5062
36 Cl :dzz 0.0001 -0.0009 0.0000 -0.0068 -0.0363 -0.1412 0.6696
40 Cl :fxxz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075
41 Cl :fyyz 0.0001 0.0005 0.0009 -0.0027 -0.0064 -0.1257 0.2075
42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0005 0.0003 -0.1362 0.1917
44 Cl :g500 0.0000 -0.0014 -0.0003 0.0002 0.0031 0.0040 0.0148
45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252
47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0016 -0.0043 0.0252
48 Cl :g500 0.0000 0.0001 0.0005 -0.0012 -0.0040 -0.0054 0.0249
Orbital 8 9 10 11 12 13 14
1 H :s -0.0536 0.2328 0.0000 -0.3374 0.3448 0.9759 -2.1758
2 H :s -0.0789 0.0034 -0.0000 -0.1900 -0.0304 -0.0531 -1.3799
3 H :s 0.7937 -0.1617 0.0000 2.0736 1.4409 2.9267 6.8842
4 H :s -0.8833 -2.9503 -0.0000 -0.5114 -0.3797 2.1220 0.1724
5 H :pz 0.0259 -0.1758 0.0000 -0.4997 0.0586 0.5122 0.2791
6 H :pz -0.0835 0.5924 -0.0000 1.8381 -0.2320 -1.8616 -1.0382
7 H :pz 0.2052 -0.7273 0.0000 -1.0273 1.0870 3.8973 1.4686
8 H :dxx -0.0013 -0.0047 0.0008 -0.0061 0.0058 0.0151 -0.0208
9 H :dyy -0.0013 -0.0047 -0.0008 -0.0061 0.0058 0.0151 -0.0208
10 H :dzz -0.0033 0.0017 -0.0000 -0.0097 -0.0022 -0.0108 -0.0348
11 H :dxx -0.0369 -0.0045 -0.0056 -0.1051 0.0044 -0.0012 -0.5270
12 H :dyy -0.0369 -0.0045 0.0056 -0.1051 0.0044 -0.0012 -0.5270
13 H :dzz -0.0405 -0.0333 -0.0000 -0.0993 0.0784 0.2821 -0.4716
14 H :fxxz 0.0105 -0.0703 0.0008 -0.1794 0.0235 0.1920 0.1043
15 H :fyyz 0.0105 -0.0703 -0.0008 -0.1794 0.0235 0.1920 0.1043
16 H :fzzz 0.0066 -0.0585 0.0000 -0.1916 0.0249 0.1992 0.0952
17 Cl :s 0.0119 0.0068 -0.0000 -0.0034 0.0295 -0.0116 -0.0040
18 Cl :s 0.1992 0.1186 -0.0000 -0.0645 0.5630 -0.2285 -0.0759
19 Cl :s 0.2663 0.1063 -0.0000 -0.1862 2.1122 -0.9278 -0.2215
20 Cl :s -4.0444 -2.7167 -0.0000 1.5735 -11.0384 5.5486 1.6014
21 Cl :s 1.8399 -0.2973 0.0000 -1.0983 12.0951 -5.2315 -2.3676
22 Cl :s 10.6272 11.5284 0.0000 -3.0296 14.1556 -12.9015 -2.5631
23 Cl :pz -0.4024 0.8304 -0.0000 -0.4593 -0.3304 -0.1016 -0.9376
24 Cl :pz -1.6506 3.3627 -0.0000 -1.5937 -0.7986 0.1059 -3.0053
25 Cl :pz 2.0731 -3.8234 0.0000 2.2759 2.5158 1.4328 5.3694
26 Cl :pz -3.8073 6.3847 0.0000 -4.1830 -4.9771 -2.0484 -9.3835
27 Cl :pz 1.2391 -3.9525 0.0000 1.4055 0.7877 2.3338 2.2414
28 Cl :dxx -0.1172 -0.0653 -0.0682 0.0865 -0.2916 0.1412 0.0727
29 Cl :dyy -0.1172 -0.0653 0.0682 0.0865 -0.2916 0.1412 0.0727
30 Cl :dzz -0.1055 -0.0897 0.0000 -0.0514 -0.2670 0.0460 -0.0150
31 Cl :dxx -0.5319 -0.3878 -0.0529 0.2103 -1.4767 0.7453 0.1494
32 Cl :dyy -0.5319 -0.3878 0.0529 0.2103 -1.4767 0.7453 0.1494
33 Cl :dzz -0.5651 -0.3271 -0.0000 0.1859 -1.5205 0.9308 0.3248
34 Cl :dxx -1.8169 -1.6704 -0.4864 0.8764 -3.4579 2.4351 0.3801
35 Cl :dyy -1.8169 -1.6704 0.4864 0.8764 -3.4579 2.4351 0.3801
36 Cl :dzz -1.9295 -1.2773 -0.0000 0.0454 -4.1914 0.4055 0.1382
37 Cl :fxxz 0.0175 -0.0234 -0.0003 0.0136 0.0318 0.0302 0.0461
38 Cl :fyyz 0.0175 -0.0234 0.0003 0.0136 0.0318 0.0302 0.0461
39 Cl :fzzz 0.0098 -0.0080 -0.0000 0.0111 0.0201 0.0039 0.0297
40 Cl :fxxz 0.4959 -0.8255 0.0050 0.5211 0.7039 0.4178 1.2903
41 Cl :fyyz 0.4959 -0.8255 -0.0050 0.5211 0.7039 0.4178 1.2903
42 Cl :fzzz 0.5140 -0.8888 0.0000 0.5504 0.7956 0.6675 1.4324
43 Cl :g500 -0.0323 -0.0160 0.0084 0.0113 -0.0836 0.0343 0.0249
44 Cl :g500 -0.0646 -0.0319 -0.0000 0.0226 -0.1672 0.0686 0.0498
45 Cl :g500 -0.0597 -0.0482 0.0071 0.0305 -0.1472 0.0708 0.0063
46 Cl :g500 -0.0323 -0.0160 -0.0084 0.0113 -0.0836 0.0343 0.0249
47 Cl :g500 -0.0597 -0.0482 -0.0071 0.0305 -0.1472 0.0708 0.0063
48 Cl :g500 -0.0261 -0.0299 0.0000 0.0136 -0.0728 0.0086 -0.0079
Orbital 15
1 H :s -0.0944
2 H :s -0.6231
3 H :s 3.0461
4 H :s -0.6273
5 H :pz 0.7307
6 H :pz -2.9348
7 H :pz 2.2745
11 H :dxx -0.1500
12 H :dyy -0.1500
13 H :dzz -0.0220
14 H :fxxz 0.2489
15 H :fyyz 0.2489
16 H :fzzz 0.3046
18 Cl :s 0.1373
19 Cl :s 0.5265
20 Cl :s -3.5563
21 Cl :s 2.6900
22 Cl :s 5.7803
23 Cl :pz 2.3593
24 Cl :pz 7.7651
25 Cl :pz -12.0174
26 Cl :pz 22.0398
27 Cl :pz -3.7781
28 Cl :dxx 0.1186
29 Cl :dyy 0.1186
30 Cl :dzz -0.4987
31 Cl :dxx -0.8182
32 Cl :dyy -0.8182
33 Cl :dzz 0.2761
34 Cl :dxx -1.5421
35 Cl :dyy -1.5421
36 Cl :dzz -1.3677
37 Cl :fxxz -0.0793
38 Cl :fyyz -0.0793
39 Cl :fzzz -0.0520
40 Cl :fxxz -2.7381
41 Cl :fyyz -2.7381
42 Cl :fzzz -2.8531
43 Cl :g500 0.0381
44 Cl :g500 0.0762
45 Cl :g500 -0.1272
46 Cl :g500 0.0381
47 Cl :g500 -0.1272
48 Cl :g500 -0.1683
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306
2 H :px -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936
3 H :px -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205
4 H :dxz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154
5 H :dxz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270
6 H :fxxx 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
7 H :fxyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
8 H :fxzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504
9 Cl :px -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323
10 Cl :px 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006
11 Cl :px 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555
12 Cl :px 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153
13 Cl :px 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533
14 Cl :dxz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393
15 Cl :dxz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069
16 Cl :dxz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551
17 Cl :fxxx -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
18 Cl :fxyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
19 Cl :fxzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134
20 Cl :fxxx -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
21 Cl :fxyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
22 Cl :fxzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081
23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.7038 -2.1359 -0.1766 -0.1049
2 H :px -0.0000 2.7118 8.1366 0.6709 0.3758
3 H :px -0.0000 -1.3423 -1.5509 -0.2217 -1.1810
4 H :dxz 0.0000 -0.0031 0.0175 0.0082 0.1497
5 H :dxz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253
6 H :fxxx 0.0009 -0.2618 -0.8116 -0.0673 -0.0411
7 H :fxyy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411
8 H :fxzz 0.0000 -0.2898 -0.7956 -0.0641 -0.0382
9 Cl :px -0.0000 0.0726 -0.3017 0.9974 0.2560
10 Cl :px -0.0000 0.1833 -1.0698 4.6385 0.8214
11 Cl :px 0.0000 -0.0903 1.6836 -11.3842 -0.3493
12 Cl :px 0.0000 -0.2825 -3.1302 30.7985 -0.7362
13 Cl :px 0.0000 0.2741 0.6928 -2.6929 -0.0438
14 Cl :dxz 0.0000 0.5423 0.1581 0.0271 -0.2231
15 Cl :dxz -0.0000 -0.8841 -0.2018 -0.0564 0.3416
16 Cl :dxz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525
17 Cl :fxxx -0.0216 0.0162 0.0037 -0.1840 0.0265
18 Cl :fxyy 0.0649 0.0162 0.0037 -0.1840 0.0265
19 Cl :fxzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646
20 Cl :fxxx 0.2167 -0.1070 0.5229 -4.2012 -0.0040
21 Cl :fxyy -0.6501 -0.1070 0.5229 -4.2012 -0.0040
22 Cl :fxzz -0.0000 0.6450 0.0657 -4.1667 0.7976
23 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539
24 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539
25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0048 0.0208 -0.4414 -0.6835 -0.1141 0.6306
2 H :py -0.0001 0.0064 -0.0735 1.5851 2.5096 0.4458 -2.3936
3 H :py -0.0001 -0.0216 0.0466 -0.9246 -1.7784 -0.2066 0.3205
4 H :dyz 0.0000 -0.0005 -0.0004 -0.0022 0.0054 0.0007 0.0154
5 H :dyz -0.0000 -0.0034 -0.0070 0.0062 -0.0341 0.0178 -0.1270
6 H :fxxy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
7 H :fyyy 0.0000 -0.0012 0.0074 -0.1647 -0.2544 -0.0427 0.2407
8 H :fyzz 0.0000 -0.0017 0.0094 -0.1665 -0.2593 -0.0503 0.2504
9 Cl :py -1.0010 0.0074 -1.2381 -0.0719 -0.0281 3.2981 0.2323
10 Cl :py 0.0005 -0.9492 -4.7569 -0.2197 -0.0425 10.5852 0.8006
11 Cl :py 0.0030 -0.0264 5.3741 0.3091 0.2457 -15.9221 -0.9555
12 Cl :py 0.0018 0.0243 -8.5041 -0.4575 -0.5477 26.2620 1.3153
13 Cl :py 0.0002 -0.0343 3.2790 0.4408 0.5701 -4.8452 -0.3533
14 Cl :dyz 0.0029 0.0040 -0.0002 0.1247 -0.1158 -0.0246 0.7393
15 Cl :dyz -0.0082 -0.0026 -0.0143 -0.0007 -0.0668 0.0428 -1.3069
16 Cl :dyz 0.0001 0.0082 -0.0357 0.5204 -1.0962 -0.0361 -0.9551
17 Cl :fxxy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
18 Cl :fyyy -0.0003 0.0008 0.0169 0.0028 0.0053 -0.0664 -0.0051
19 Cl :fyzz -0.0006 -0.0007 0.0151 -0.0081 -0.0097 -0.0673 0.0134
20 Cl :fxxy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
21 Cl :fyyy -0.0002 -0.0031 1.1471 0.0594 0.0684 -3.6086 -0.1313
22 Cl :fyzz -0.0001 -0.0077 1.1499 0.0745 0.1002 -3.6195 -0.4081
23 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
24 Cl :g500 0.0008 0.0005 0.0026 -0.0008 0.0142 -0.0075 0.2481
25 Cl :g500 0.0008 0.0007 0.0020 0.0051 0.0108 -0.0065 0.2400
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.7038 -2.1359 -0.1766 -0.1049
2 H :py -0.0000 2.7118 8.1366 0.6709 0.3758
3 H :py -0.0000 -1.3423 -1.5509 -0.2217 -1.1810
4 H :dyz 0.0000 -0.0031 0.0175 0.0082 0.1497
5 H :dyz -0.0000 -0.0272 -0.1252 -0.0420 -1.5253
6 H :fxxy -0.0028 -0.2618 -0.8116 -0.0673 -0.0411
7 H :fyyy 0.0009 -0.2618 -0.8116 -0.0673 -0.0411
8 H :fyzz -0.0000 -0.2898 -0.7956 -0.0641 -0.0382
9 Cl :py -0.0000 0.0726 -0.3017 0.9974 0.2560
10 Cl :py -0.0000 0.1833 -1.0698 4.6385 0.8214
11 Cl :py 0.0000 -0.0903 1.6836 -11.3842 -0.3493
12 Cl :py 0.0000 -0.2825 -3.1302 30.7985 -0.7362
13 Cl :py 0.0000 0.2741 0.6928 -2.6929 -0.0438
14 Cl :dyz -0.0000 0.5423 0.1581 0.0271 -0.2231
15 Cl :dyz -0.0000 -0.8841 -0.2018 -0.0564 0.3416
16 Cl :dyz 0.0000 -1.0608 -0.1238 -0.0891 -0.9525
17 Cl :fxxy 0.0649 0.0162 0.0037 -0.1840 0.0265
18 Cl :fyyy -0.0216 0.0162 0.0037 -0.1840 0.0265
19 Cl :fyzz -0.0000 -0.0449 0.0473 -0.1800 -0.0646
20 Cl :fxxy -0.6501 -0.1070 0.5229 -4.2012 -0.0040
21 Cl :fyyy 0.2167 -0.1070 0.5229 -4.2012 -0.0040
22 Cl :fyzz -0.0000 0.6450 0.0657 -4.1667 0.7976
23 Cl :g500 0.0021 0.1734 0.0404 0.0099 -0.0539
24 Cl :g500 -0.0007 0.1734 0.0404 0.0099 -0.0539
25 Cl :g500 0.0000 0.1712 0.0270 0.0093 -0.0146
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0016 -0.0091 0.0362 -0.1378 -0.0000 0.0264 -0.0053
2 H :dxy 0.0113 0.0525 -0.2470 1.0907 0.0000 -0.2261 0.1031
3 H :fxyz -0.0016 -0.0079 0.0063 -0.0082 0.0000 0.1543 -0.0326
4 Cl :dxy 0.1364 -0.9161 -0.1272 0.0444 0.0000 -0.1647 -0.3456
5 Cl :dxy 0.1059 1.5971 0.2378 -0.0886 -0.0000 -0.9130 -2.2967
6 Cl :dxy 0.9729 1.0004 0.1998 -0.2501 0.0000 -0.1916 -0.5887
7 Cl :fxyz 0.0006 0.0160 -0.0940 -0.0281 0.0000 -0.2213 0.1280
8 Cl :fxyz -0.0100 -0.1208 0.9574 0.5277 -0.0000 0.0747 -0.0415
9 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 -0.2887 0.0628 0.4392
10 Cl :g500 -0.0168 -0.2962 -0.0438 0.0123 0.2887 0.0628 0.4392
11 Cl :g500 -0.0142 -0.2982 -0.0474 0.0652 0.0000 0.7297 0.1528
Orbital 8 9 10
1 H :dxy 0.0041 0.0747 -1.2386
2 H :dxy -0.1813 0.1193 0.6805
3 H :fxyz 0.0171 1.0208 0.1086
4 Cl :dxy 0.0140 0.1080 -0.1375
5 Cl :dxy 0.0527 -0.1820 0.4807
6 Cl :dxy 0.0536 -0.0259 -0.0995
7 Cl :fxyz 1.2486 -0.0351 -0.0536
8 Cl :fxyz -0.7413 0.2100 0.1478
9 Cl :g500 -0.0353 0.0458 -0.0362
10 Cl :g500 -0.0353 0.0458 -0.0362
11 Cl :g500 0.1307 -0.2283 -0.1052
Total CPU time used in SIRIUS : 1.54 seconds
Total wall time used in SIRIUS : 0.41 seconds
Date and time (Linux) : Wed Jan 22 19:20:44 2020
Host name : nazare086.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 : -460.4473150839762638
Iter. 1: Coupled cluster CC2 energy : -460.4472738681388364
Iter. 2: Coupled cluster CC2 energy : -460.4487046188016848
Iter. 3: Coupled cluster CC2 energy : -460.4488362002603594
Iter. 4: Coupled cluster CC2 energy : -460.4487916986576579
Iter. 5: Coupled cluster CC2 energy : -460.4487933483816846
Iter. 6: Coupled cluster CC2 energy : -460.4487948951002636
Iter. 7: Coupled cluster CC2 energy : -460.4487944335821226
Iter. 8: Coupled cluster CC2 energy : -460.4487943917434905
Iter. 9: Coupled cluster CC2 energy : -460.4487944135240127
Iter. 10: Coupled cluster CC2 energy : -460.4487944153087255
CC2 energy converged to within 0.10D-07 is -460.448794415309
Final 2-norm of the CC vector function: 1.43342163D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0901803316
Total MP2 energy: -460.4473150840
Total CC2 energy: -460.4487944153
+--------------------------------------------+
! 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.173
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4024680822 10.9517136167
2 0.5047644613 13.7353396923
3 0.5427190085 14.7681354593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.046326333120248
@@ 1 2 -459.944029953997813
@@ 1 3 -459.906075406774050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution : 3.0888 %
||T1||/||T2|| : 5.6014
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 | | 0.929757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.048286 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.041878 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.036374 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.035581 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.035581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1457 %
Double Excitation Contribution : 2.8543 %
||T1||/||T2|| : 5.8340
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 | | -0.679811 |
| 3 3 | 1 2 | 285 | | 0.679811 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047119 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3668 %
Double Excitation Contribution : 3.6332 %
||T1||/||T2|| : 5.1501
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 | | -0.220136 |
| 1 1 | 2 5 | 174 | | -0.569207 |
| 1 1 | 3 5 | 175 | | 0.383019 |
| 2 2 | 1 2 | 239 | | 0.414356 |
| 2 2 | 2 2 | 240 | | -0.210741 |
| 3 3 | 1 2 | 285 | | 0.414356 |
| 3 3 | 2 2 | 286 | | -0.210741 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.043817 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.043817 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.046600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038122
--------------------------
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.173
Start vector guessed from diagonal
... selected element no.285
Start vector guessed from diagonal
... selected element no.239
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2801694796 7.6237993520
2 0.4710814187 12.8187774773
3 0.4909325496 13.3589542278
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.168624935756270
@@ 1 2 -459.977712996648620
@@ 1 3 -459.957861865729512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4250 %
Double Excitation Contribution (+/-): 0.1595 % / 0.4156 %
||T1||/||T2|| : 13.1492
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 | | 0.896522 |
| 1 1 | 2 5 | 174 | | -0.342249 |
| 1 1 | 4 5 | 176 | | -0.241143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.017544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2150 %
Double Excitation Contribution (+/-): 0.3030 % / 0.4820 %
||T1||/||T2|| : 11.2424
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 | | 0.658467 |
| 2 2 | 2 2 | 240 | | -0.209740 |
| 3 3 | 1 2 | 285 | | 0.658467 |
| 3 3 | 2 2 | 286 | | -0.209740 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0636 %
Double Excitation Contribution (+/-): 0.2565 % / 0.6799 %
||T1||/||T2|| : 10.2855
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 | | 0.669341 |
| 2 2 | 2 2 | 240 | | -0.201346 |
| 3 3 | 1 2 | 285 | | -0.669341 |
| 3 3 | 2 2 | 286 | | 0.201346 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.034952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019354
*******************************************************************************
--------------------------
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 0.2369831045 6.4486383073
2 0.4267154922 11.6115192058
3 0.4699716820 12.7885800065
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.211811310826192
@@ 2 2 -460.022078923137030
@@ 2 3 -459.978822733315724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0231 %
Double Excitation Contribution : 3.9769 %
||T1||/||T2|| : 4.9138
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 | | 0.932780 |
| 1 2 | 2 2 | 160 | | -0.228125 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.084351 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.041667 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.046960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0864 %
Double Excitation Contribution : 3.9136 %
||T1||/||T2|| : 4.9550
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 | | 0.210216 |
| 1 2 | 2 2 | 160 | | 0.889589 |
| 1 2 | 3 2 | 161 | | -0.320419 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.047450 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.064864 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.069750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196047
Printed all double excitations greater than 0.039565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4290 %
Double Excitation Contribution : 3.5710 %
||T1||/||T2|| : 5.1965
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 | | 0.305355 |
| 1 2 | 3 2 | 161 | | 0.923143 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.039005 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.070657 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.053424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.037794
*******************************************************************************
--------------------------
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 0.2159668236 5.8767562147
2 0.4086750849 11.1206147518
3 0.4610684253 12.5463100689
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.232827591667444
@@ 2 2 -460.040119330427103
@@ 2 3 -459.987725989972546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9661 %
Double Excitation Contribution (+/-): 0.2266 % / 0.8072 %
||T1||/||T2|| : 9.7838
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 | | 0.931207 |
| 1 2 | 2 2 | 160 | | -0.268970 |
| 1 2 | 4 2 | 162 | | -0.204502 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.035185 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8889 %
Double Excitation Contribution (+/-): 0.3245 % / 0.7866 %
||T1||/||T2|| : 9.4339
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 | | 0.231872 |
| 1 2 | 2 2 | 160 | | 0.865897 |
| 1 2 | 3 2 | 161 | | -0.382888 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022481 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028893 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.029757 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8350 %
Double Excitation Contribution (+/-): 0.3397 % / 0.8253 %
||T1||/||T2|| : 9.2107
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 | | 0.355992 |
| 1 2 | 3 2 | 161 | | 0.910200 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.029372 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.023281 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021587
*******************************************************************************
--------------------------
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 0.2369831045 6.4486383073
2 0.4267154922 11.6115192058
3 0.4699716820 12.7885800065
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.211811310826135
@@ 3 2 -460.022078923137030
@@ 3 3 -459.978822733315667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0231 %
Double Excitation Contribution : 3.9769 %
||T1||/||T2|| : 4.9138
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 | | 0.932780 |
| 1 3 | 2 2 | 182 | | -0.228125 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.046960 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.084351 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.041667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0864 %
Double Excitation Contribution : 3.9136 %
||T1||/||T2|| : 4.9550
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 | | 0.210216 |
| 1 3 | 2 2 | 182 | | 0.889589 |
| 1 3 | 3 2 | 183 | | -0.320419 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.047450 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.069750 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.064864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196047
Printed all double excitations greater than 0.039565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4290 %
Double Excitation Contribution : 3.5710 %
||T1||/||T2|| : 5.1965
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 | | 0.305355 |
| 1 3 | 3 2 | 183 | | 0.923143 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.039005 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.053424 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.070657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.037794
*******************************************************************************
--------------------------
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 0.2159668236 5.8767562147
2 0.4086750849 11.1206147518
3 0.4610684253 12.5463100689
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.232827591667444
@@ 3 2 -460.040119330427046
@@ 3 3 -459.987725989972489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9661 %
Double Excitation Contribution (+/-): 0.2266 % / 0.8072 %
||T1||/||T2|| : 9.7838
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 | | 0.931207 |
| 1 3 | 2 2 | 182 | | -0.268970 |
| 1 3 | 4 2 | 184 | | -0.204502 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025021 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.035185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8889 %
Double Excitation Contribution (+/-): 0.3245 % / 0.7866 %
||T1||/||T2|| : 9.4339
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 | | 0.231872 |
| 1 3 | 2 2 | 182 | | 0.865897 |
| 1 3 | 3 2 | 183 | | -0.382888 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022481 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022033 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028893 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.029757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8350 %
Double Excitation Contribution (+/-): 0.3397 % / 0.8253 %
||T1||/||T2|| : 9.2107
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 | | 0.355992 |
| 1 3 | 3 2 | 183 | | 0.910200 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.023281 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026096 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.029372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021587
*******************************************************************************
--------------------------
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. 79
Start vector guessed from diagonal
... selected element no.125
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 0.5047643597 13.7353369284
2 0.5073005892 13.8043512436
3 0.5497308504 14.9589373835
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.944030055567737
@@ 4 2 -459.941493826075941
@@ 4 3 -459.899063564866026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6526 %
Double Excitation Contribution : 3.3474 %
||T1||/||T2|| : 5.3734
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 | | 0.678081 |
| 3 2 | 1 2 | 79 | | 0.678084 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050233 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043764 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043764 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196624
Printed all double excitations greater than 0.036592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8007 %
Double Excitation Contribution : 3.1993 %
||T1||/||T2|| : 5.5006
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 | | 0.671115 |
| 3 2 | 1 2 | 79 | | -0.671113 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041107 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041107 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041107 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9811 %
Double Excitation Contribution : 3.0189 %
||T1||/||T2|| : 5.6679
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 | | -0.666278 |
| 3 2 | 2 2 | 80 | | 0.666264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008576 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | 0.007582 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008576 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010212 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.007022 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008491 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | -0.007582 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010213 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.007022 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008492 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.009651 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011123 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027901 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.011612 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.011858 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027901 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.011858 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.014481 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.014482 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.008512 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027902 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.011859 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.014482 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.009651 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.008512 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011123 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027902 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.011613 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.011858 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.014482 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.014838 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.009641 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007169 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007168 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.014838 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.014839 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.014838 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.009641 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | -0.007168 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.009641 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.009641 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.007169 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008197 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.008466 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.028180 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014770 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.011107 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.017281 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008739 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.009533 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.008197 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.022094 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.012613 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010155 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.008017 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.011205 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.008196 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009054 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011505 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.008810 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014627 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007383 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.012423 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.030414 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.009531 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.015066 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011505 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007126 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.007638 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008493 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014627 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007383 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008197 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.012423 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012364 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009060 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014627 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.007849 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.007383 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021253 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.009531 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012860 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011505 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.007258 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011505 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.008467 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.012423 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.012423 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.007383 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.028181 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014770 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.011107 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017280 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008740 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.009533 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.008197 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.015067 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011505 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007126 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.022094 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.012613 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010155 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.007258 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011505 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011505 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.008810 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021253 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.009531 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.007638 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008493 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012364 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009061 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014627 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.007849 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012861 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011505 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.030414 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.009531 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.008017 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.011205 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.008197 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.196958
Printed all double excitations greater than 0.006950
*******************************************************************************
--------------------------
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. 79
Start vector guessed from diagonal
... selected element no.125
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 0.4909317077 13.3589313194
2 0.5086662406 13.8415125069
3 0.5276916073 14.3592190700
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.957862707597769
@@ 4 2 -459.940128174733388
@@ 4 3 -459.921102808029559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0636 %
Double Excitation Contribution (+/-): 0.2565 % / 0.6799 %
||T1||/||T2|| : 10.2854
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 | | 0.669339 |
| 2 3 | 2 2 | 126 | | -0.201361 |
| 3 2 | 1 2 | 79 | | 0.669338 |
| 3 2 | 2 2 | 80 | | -0.201356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.008590 |
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.004027 |
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.004490 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.005028 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.005028 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.008590 |
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.004027 |
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.004490 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004191 |
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.005183 |
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.010786 |
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.005422 |
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.004464 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.007654 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.012595 |
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.006730 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.003995 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.003986 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.005178 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.007654 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.012595 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.003995 |
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.006730 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004192 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.003986 |
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.005183 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.005178 |
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.010786 |
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.005422 |
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.004464 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004888 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005397 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.008104 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004888 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.004205 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005640 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006508 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005397 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.009627 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.008103 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | 0.005049 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.004205 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.013242 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.016096 |
| 4 1 1 1 | 1 36 2 4 | 12 165 | (+) 73849 | 0.003893 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.009123 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.009720 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | 0.008153 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | -0.010321 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | 0.004668 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | -0.005021 |
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.003880 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.008782 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008228 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004577 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004661 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.004189 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005094 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006523 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.003966 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004559 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004027 |
| 4 1 1 1 | 4 43 2 4 | 15 172 | (-) 74881 | 0.003935 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019051 |
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.009388 |
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | 0.004378 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | -0.004393 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.008407 |
| 2 1 3 1 | 15 35 1 4 | 116 164 | (+) 73806 | -0.004095 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005806 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005588 |
| 2 1 3 1 | 17 35 1 4 | 118 164 | (+) 73808 | 0.004681 |
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | -0.005444 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.005917 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.006887 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | -0.005331 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | 0.004546 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.015900 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.010653 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008693 |
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | -0.005109 |
| 2 1 3 1 | 7 36 2 4 | 131 165 | (+) 73968 | -0.004572 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.013241 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.016095 |
| 4 2 1 2 | 11 23 2 2 | 22 261 | (+) 87971 | 0.003893 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.009123 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.009720 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | 0.008153 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | -0.010322 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | 0.004668 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | -0.005021 |
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.003880 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.015900 |
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008693 |
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | -0.005109 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | -0.004394 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.008407 |
| 2 2 3 2 | 2 22 2 2 | 126 260 | (+) 87928 | -0.004095 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005806 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005589 |
| 2 2 3 2 | 4 22 2 2 | 128 260 | (+) 87930 | 0.004681 |
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | -0.005444 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.005917 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.006887 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | -0.005331 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | 0.004546 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019051 |
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.009388 |
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | 0.004378 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.008782 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008229 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004577 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004661 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.004190 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005094 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006524 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.003966 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004560 |
| 4 3 1 3 | 11 17 4 1 | 44 278 | (+) 90492 | 0.004572 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004027 |
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.010653 |
| 2 3 3 3 | 2 6 2 1 | 126 267 | (-) 88957 | 0.003935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.003871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9278 %
Double Excitation Contribution (+/-): 0.2713 % / 0.8009 %
||T1||/||T2|| : 9.6056
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 | | -0.680896 |
| 3 2 | 1 2 | 79 | | 0.680897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024162 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1755 %
Double Excitation Contribution (+/-): 0.2191 % / 0.6054 %
||T1||/||T2|| : 10.9675
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 | | 0.660141 |
| 3 2 | 2 2 | 80 | | 0.660129 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004125 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004066 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004125 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004965 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004109 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004066 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004965 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004109 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.003774 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004026 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008573 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.005072 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005819 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012982 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005750 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.004665 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004642 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006591 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.004394 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.003774 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005820 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012982 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005751 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006591 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.004665 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.004395 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004026 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008574 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004642 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.005072 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.003682 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.004697 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004490 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.007732 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.003683 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.007023 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.007731 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.004681 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004740 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004490 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005357 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004740 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004071 |
| 1 1 3 2 | 27 34 1 2 | 164 192 | (+) 42757 | 0.003712 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.004697 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003637 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004479 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.014279 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.012913 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007495 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006801 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005323 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007627 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008071 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004239 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004564 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.004017 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005964 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010020 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | 0.004034 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005719 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.004609 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003924 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.004190 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.003841 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003841 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006337 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014317 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003644 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006731 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004127 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.003825 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004132 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005642 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007520 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005888 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.004346 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006265 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007184 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | 0.003782 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.003648 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010203 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003904 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.003669 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004222 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006195 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.005673 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003637 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004479 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005644 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006341 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.003648 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.014277 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.012910 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007496 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006800 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005323 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007627 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008072 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004239 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004564 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.004017 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006731 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004127 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005966 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010023 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | 0.004035 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005721 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.004609 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007520 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010203 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003904 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.003825 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004132 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005889 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.004346 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006266 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007184 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | 0.003782 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006195 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.005674 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014317 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003644 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003924 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.003670 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.004191 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004222 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.003841 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.003632
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 : -460.4487944153087255
Iter. 1: Coupled cluster CCSD energy : -460.4578126209868287
Iter. 2: Coupled cluster CCSD energy : -460.4631767287288540
Iter. 3: Coupled cluster CCSD energy : -460.4631464275175290
Iter. 4: Coupled cluster CCSD energy : -460.4631237036527978
Iter. 5: Coupled cluster CCSD energy : -460.4631399972473673
Iter. 6: Coupled cluster CCSD energy : -460.4631411001714127
Iter. 7: Coupled cluster CCSD energy : -460.4631405142870335
Iter. 8: Coupled cluster CCSD energy : -460.4631407868170072
Iter. 9: Coupled cluster CCSD energy : -460.4631407557412786
Iter. 10: Coupled cluster CCSD energy : -460.4631407317754110
Iter. 11: Coupled cluster CCSD energy : -460.4631407314031435
CCSD energy converged to within 0.10D-07 is -460.463140731403
Final 2-norm of the CC vector function: 2.81953307D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0901803316
Total RSTAR energy: -460.4487944153
Total CCSD energy: -460.4631407314
+--------------------------------------------+
! 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 0.4001501895 10.8886405475
2 0.5017223735 13.6525602716
3 0.5410069090 14.7215468607
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.062990541927093
@@ 1 2 -459.961418357918944
@@ 1 3 -459.922133822416413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4056 %
Double Excitation Contribution : 4.5944 %
||T1||/||T2|| : 4.5569
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 | | 0.916327 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.071051 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.048385 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.047897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1849 %
Double Excitation Contribution : 3.8151 %
||T1||/||T2|| : 5.0211
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 | | -0.674786 |
| 3 3 | 1 2 | 285 | | 0.674786 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.051101 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1631 %
Double Excitation Contribution : 4.8369 %
||T1||/||T2|| : 4.4356
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 | | -0.219952 |
| 1 1 | 2 5 | 174 | | -0.602869 |
| 1 1 | 3 5 | 175 | | 0.397875 |
| 2 2 | 1 2 | 239 | | 0.370310 |
| 2 2 | 2 2 | 240 | | -0.218190 |
| 3 3 | 1 2 | 285 | | 0.370310 |
| 3 3 | 2 2 | 286 | | -0.218190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.013483 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | 15181 | 0.015609 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | 15530 | 0.012910 |
| 1 1 1 1 | 3 2 4 4 | 132 131 | 8777 | 0.009773 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | 15182 | 0.037414 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | 15356 | -0.013548 |
| 1 1 1 1 | 6 2 5 4 | 178 131 | 15884 | -0.016609 |
| 1 1 1 1 | 2 3 5 4 | 174 132 | 15183 | -0.024183 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | 15357 | 0.011158 |
| 1 1 1 1 | 2 6 5 4 | 174 135 | 15186 | -0.014500 |
| 1 1 1 1 | 2 7 5 4 | 174 136 | 15187 | 0.009582 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.042517 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.037667 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.019460 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | 16104 | -0.009110 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | 16283 | 0.016401 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | 16463 | -0.022848 |
| 1 1 1 1 | 10 1 5 5 | 182 173 | 16644 | 0.014240 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | 15399 | -0.009679 |
| 1 1 1 1 | 4 2 5 5 | 176 174 | 15574 | -0.018984 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | 15927 | -0.013926 |
| 1 1 1 1 | 13 2 5 5 | 185 174 | 17194 | 0.009323 |
| 1 1 1 1 | 3 3 5 5 | 175 175 | 15400 | -0.014574 |
| 1 1 1 1 | 9 3 5 5 | 181 175 | 16465 | 0.013640 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | 15929 | -0.015318 |
| 1 1 1 1 | 9 4 5 5 | 181 176 | 16466 | 0.008850 |
| 2 1 2 1 | 1 1 2 4 | 239 130 | 28571 | -0.009703 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | -0.026334 |
| 2 1 2 1 | 3 2 2 4 | 241 131 | 29051 | 0.012177 |
| 2 1 2 1 | 5 2 2 4 | 243 131 | 29534 | -0.013707 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | 28812 | 0.012850 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | 29535 | 0.009981 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.042393 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.021425 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | 28615 | -0.021511 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | -0.013838 |
| 2 1 2 1 | 4 2 2 5 | 242 174 | 29335 | -0.012888 |
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | 0.010291 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.014539 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | 29336 | 0.011579 |
| 2 1 2 1 | 1 4 2 5 | 239 176 | 28617 | 0.016170 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014947 |
| 3 1 3 1 | 1 1 2 4 | 285 130 | 40600 | -0.009703 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.026334 |
| 3 1 3 1 | 3 2 2 4 | 287 131 | 41172 | 0.012177 |
| 3 1 3 1 | 5 2 2 4 | 289 131 | 41747 | -0.013707 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | 40887 | 0.012850 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | 41748 | 0.009981 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.042393 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.021425 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | 40644 | -0.021511 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013838 |
| 3 1 3 1 | 4 2 2 5 | 288 174 | 41502 | -0.012888 |
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.010291 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.014539 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | 41503 | 0.011579 |
| 3 1 3 1 | 1 4 2 5 | 285 176 | 40646 | 0.016170 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.014947 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.026781 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.009464 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | 29400 | 0.009169 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | 0.009653 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | -0.009145 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.037550 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.026781 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.009464 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | 41613 | 0.009169 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.009653 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.009145 |
| 2 2 1 1 | 2 1 5 4 | 94 70 | 51719 | 0.013062 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.009135 |
| 2 2 1 1 | 2 1 5 5 | 94 93 | 51742 | -0.018802 |
| 2 2 1 1 | 7 2 5 5 | 99 94 | 52223 | 0.009051 |
| 1 2 2 1 | 5 1 2 4 | 163 70 | 60551 | 0.013241 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | -0.014765 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | 59932 | -0.012745 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | 60091 | -0.014135 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | 60251 | 0.009438 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | 60412 | 0.011027 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | 60574 | -0.018096 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | 59933 | 0.014880 |
| 1 2 2 1 | 2 3 2 5 | 160 95 | 60093 | -0.013573 |
| 1 2 2 1 | 3 3 2 5 | 161 95 | 60253 | 0.009279 |
| 1 2 2 1 | 2 7 2 5 | 160 99 | 60097 | 0.009175 |
| 4 2 3 1 | 1 1 2 4 | 213 70 | 69926 | -0.013241 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | 69949 | 0.018096 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | 0.016523 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.012397 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | 60803 | -0.009406 |
| 1 1 2 2 | 4 2 2 2 | 162 160 | 60479 | -0.013803 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.014991 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | -0.017578 |
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | -0.009192 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | 70015 | -0.012397 |
| 4 1 3 2 | 1 2 2 2 | 213 160 | 70016 | -0.014991 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | 70017 | 0.017578 |
| 4 4 3 3 | 2 1 2 2 | 214 213 | 70282 | 0.009192 |
| 3 3 1 1 | 2 1 5 4 | 94 70 | 76695 | 0.013062 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.009135 |
| 3 3 1 1 | 2 1 5 5 | 94 93 | 76718 | -0.018802 |
| 3 3 1 1 | 7 2 5 5 | 99 94 | 77199 | 0.009051 |
| 4 3 2 1 | 1 1 2 4 | 127 70 | 80325 | -0.013241 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | 80348 | 0.018096 |
| 1 3 3 1 | 5 1 2 4 | 185 70 | 89344 | -0.013241 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.014765 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | 88637 | -0.012745 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | 88818 | -0.014135 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | 89000 | 0.009438 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | 89183 | 0.011027 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | 89367 | 0.018096 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | 88638 | 0.014880 |
| 1 3 3 1 | 2 3 2 5 | 182 95 | 88820 | -0.013573 |
| 1 3 3 1 | 3 3 2 5 | 183 95 | 89002 | 0.009279 |
| 1 3 3 1 | 2 7 2 5 | 182 99 | 88824 | 0.009175 |
| 4 4 2 2 | 2 1 2 2 | 128 127 | 80509 | 0.009192 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | 88671 | -0.012397 |
| 1 4 3 2 | 2 1 2 2 | 182 127 | 88852 | -0.014991 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | 89034 | 0.017578 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.016523 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.012397 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | 89640 | -0.009406 |
| 1 1 3 3 | 4 2 2 2 | 184 182 | 89272 | -0.013803 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.014991 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | 0.017578 |
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.009192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.008797
--------------------------
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 0.2780239707 7.5654170873
2 0.4690149710 12.7625465759
3 0.4884747569 13.2920742867
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.185116760665380
@@ 1 2 -459.994125760408963
@@ 1 3 -459.974665974509094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2329 %
Double Excitation Contribution (+/-): 0.1625 % / 0.6046 %
||T1||/||T2|| : 11.3738
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 | | 0.894253 |
| 1 1 | 2 5 | 174 | | -0.344826 |
| 1 1 | 4 5 | 176 | | -0.242836 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.021183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0399 %
Double Excitation Contribution (+/-): 0.3106 % / 0.6495 %
||T1||/||T2|| : 10.1566
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 | | 0.650475 |
| 2 2 | 2 2 | 240 | | -0.231648 |
| 3 3 | 1 2 | 285 | | 0.650475 |
| 3 3 | 2 2 | 286 | | -0.231648 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019970 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019970 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8711 %
Double Excitation Contribution (+/-): 0.2265 % / 0.9024 %
||T1||/||T2|| : 9.3585
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 | | 0.665025 |
| 2 2 | 2 2 | 240 | | -0.212141 |
| 3 3 | 1 2 | 285 | | -0.665025 |
| 3 3 | 2 2 | 286 | | 0.212141 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021250
*******************************************************************************
--------------------------
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 0.2321877304 6.3181495400
2 0.4251373984 11.5685770898
3 0.4691115347 12.7651742094
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.230953001029832
@@ 2 2 -460.038003333007737
@@ 2 3 -459.994029196653401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6351 %
Double Excitation Contribution : 6.3649 %
||T1||/||T2|| : 3.8355
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 | | 0.915654 |
| 1 2 | 2 2 | 160 | | -0.241070 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.052543 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.121418 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.061076 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.054874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193530
Printed all double excitations greater than 0.050458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0922 %
Double Excitation Contribution : 4.9078 %
||T1||/||T2|| : 4.4018
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 | | 0.228037 |
| 1 2 | 2 2 | 160 | | 0.866308 |
| 1 2 | 3 2 | 161 | | -0.353526 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.072701 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.070239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6926 %
Double Excitation Contribution : 4.3074 %
||T1||/||T2|| : 4.7134
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 | | 0.332990 |
| 1 2 | 3 2 | 161 | | 0.906717 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073650 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041509
*******************************************************************************
--------------------------
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 0.2129173792 5.7937766091
2 0.4072180950 11.0809680397
3 0.4605657554 12.5326317253
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.250223352250828
@@ 2 2 -460.055922636423645
@@ 2 3 -460.002574975960158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5170 %
Double Excitation Contribution (+/-): 0.1826 % / 1.3004 %
||T1||/||T2|| : 8.1506
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 | | 0.924693 |
| 1 2 | 2 2 | 160 | | -0.279897 |
| 1 2 | 4 2 | 162 | | -0.208386 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.051421 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.028943 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.025825 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7232 %
Double Excitation Contribution (+/-): 0.2711 % / 1.0058 %
||T1||/||T2|| : 8.7931
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 | | 0.241087 |
| 1 2 | 2 2 | 160 | | 0.848592 |
| 1 2 | 3 2 | 161 | | -0.411206 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.024056 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.036071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7133 %
Double Excitation Contribution (+/-): 0.2755 % / 1.0111 %
||T1||/||T2|| : 8.7590
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 | | 0.379563 |
| 1 2 | 3 2 | 161 | | 0.896520 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.024702 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030923 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022686
*******************************************************************************
--------------------------
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 0.2321877304 6.3181495400
2 0.4251373984 11.5685770898
3 0.4691115347 12.7651742094
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.230953001029775
@@ 3 2 -460.038003333007623
@@ 3 3 -459.994029196653344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6351 %
Double Excitation Contribution : 6.3649 %
||T1||/||T2|| : 3.8355
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 | | 0.915654 |
| 1 3 | 2 2 | 182 | | -0.241070 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.052543 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.121418 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.061076 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.054874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193530
Printed all double excitations greater than 0.050458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0922 %
Double Excitation Contribution : 4.9078 %
||T1||/||T2|| : 4.4018
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 | | 0.228037 |
| 1 3 | 2 2 | 182 | | 0.866308 |
| 1 3 | 3 2 | 183 | | -0.353526 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.070239 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.072701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6926 %
Double Excitation Contribution : 4.3074 %
||T1||/||T2|| : 4.7134
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 | | 0.332990 |
| 1 3 | 3 2 | 183 | | 0.906717 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051477 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041509
*******************************************************************************
--------------------------
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 0.2129173792 5.7937766091
2 0.4072180950 11.0809680397
3 0.4605657554 12.5326317253
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.250223352250828
@@ 3 2 -460.055922636423531
@@ 3 3 -460.002574975960101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5170 %
Double Excitation Contribution (+/-): 0.1826 % / 1.3004 %
||T1||/||T2|| : 8.1506
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 | | 0.924693 |
| 1 3 | 2 2 | 182 | | -0.279897 |
| 1 3 | 4 2 | 184 | | -0.208386 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026516 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.051421 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.028943 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.025825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7232 %
Double Excitation Contribution (+/-): 0.2711 % / 1.0058 %
||T1||/||T2|| : 8.7931
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 | | 0.241087 |
| 1 3 | 2 2 | 182 | | 0.848592 |
| 1 3 | 3 2 | 183 | | -0.411206 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.024056 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.036071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7133 %
Double Excitation Contribution (+/-): 0.2755 % / 1.0111 %
||T1||/||T2|| : 8.7590
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 | | 0.379563 |
| 1 3 | 3 2 | 183 | | 0.896520 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.024702 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025985 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022686
*******************************************************************************
--------------------------
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 0.5017221827 13.6525550798
2 0.5040317070 13.7154004332
3 0.5446855775 14.8216485222
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.961418548713141
@@ 4 2 -459.959109024400789
@@ 4 3 -459.918455153932882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6156 %
Double Excitation Contribution : 4.3844 %
||T1||/||T2|| : 4.6699
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 | | 0.672786 |
| 3 2 | 1 2 | 79 | | 0.672786 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056117 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045782 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045782 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7862 %
Double Excitation Contribution : 4.2138 %
||T1||/||T2|| : 4.7678
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 | | 0.664737 |
| 3 2 | 1 2 | 79 | | -0.664737 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042736 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042736 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042736 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.195741
Printed all double excitations greater than 0.041055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7395 %
Double Excitation Contribution : 4.2605 %
||T1||/||T2|| : 4.7404
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 | | -0.657940 |
| 3 2 | 2 2 | 80 | | 0.657943 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.008426 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.008426 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009868 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.008820 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010239 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009868 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.008820 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010239 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.013029 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.012941 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.032947 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014692 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.015684 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.032947 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015684 |
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | -0.008478 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | 0.008478 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.017333 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017333 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.011662 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.032947 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | -0.008478 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015684 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017333 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.013029 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.011662 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.012940 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.032947 |
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | -0.008478 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014692 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.015684 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.017333 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.024463 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.008968 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.011267 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.010453 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.009132 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.024463 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | -0.009132 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.024463 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.009132 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.008968 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.008968 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.011267 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.011267 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.024463 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.008968 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.011267 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.010453 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.010453 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.010453 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | -0.009132 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010959 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.009869 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.027430 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014004 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.010903 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018021 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008741 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.011267 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.010959 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.023083 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.013004 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011145 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.010562 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.009751 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016017 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009599 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021069 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011535 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.014141 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.035874 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.017373 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016017 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009885 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.008968 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009013 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021069 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011535 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010959 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.014141 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.009792 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016852 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009202 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009004 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.008674 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021069 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009558 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.011535 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.020396 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.012550 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016017 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016017 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.009869 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.014141 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.009792 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.014141 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.011535 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.027430 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014004 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.010903 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018021 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008741 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.011267 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.010959 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.017373 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016017 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009885 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.023083 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.013004 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011145 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016017 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016017 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009599 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.020396 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.008968 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009013 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016852 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009202 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009004 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.008674 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021069 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009557 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.012550 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016017 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.035874 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.010562 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.009751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.195693
Printed all double excitations greater than 0.008256
*******************************************************************************
--------------------------
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 0.4884750540 13.2920823715
2 0.5050296245 13.7425551498
3 0.5240266425 14.2594903040
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.974665677397979
@@ 4 2 -459.958111106899821
@@ 4 3 -459.939114088950703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8711 %
Double Excitation Contribution (+/-): 0.2264 % / 0.9025 %
||T1||/||T2|| : 9.3585
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 | | 0.665024 |
| 2 3 | 2 2 | 126 | | -0.212140 |
| 3 2 | 1 2 | 79 | | 0.665024 |
| 3 2 | 2 2 | 80 | | -0.212139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009372 |
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.005045 |
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005708 |
| 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004665 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004635 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004665 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004635 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009372 |
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.005045 |
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005708 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005052 |
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.006462 |
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.011192 |
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.006271 |
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.006157 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.006862 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.014303 |
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.008383 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.005456 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.004800 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.005989 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.006862 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.014303 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.005456 |
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.008383 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005052 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.004800 |
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.006462 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.005989 |
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.011192 |
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.006271 |
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.006157 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004802 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.005451 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006125 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.010264 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004802 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005400 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005747 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.005451 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006632 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006125 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.009042 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.010264 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | 0.005296 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005400 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.012549 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.018584 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.008925 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.010124 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | 0.007846 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | -0.011975 |
| 4 1 1 1 | 5 36 2 4 | 16 165 | (-) 73853 | -0.004349 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | 0.004322 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | -0.005208 |
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.004887 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.011631 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008282 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004994 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004265 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005742 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004682 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006731 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004798 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020185 |
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010437 |
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | 0.005626 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.004404 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.010404 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005199 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005860 |
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | -0.006502 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.004892 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.009678 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | -0.005008 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | 0.004569 |
| 2 1 3 1 | 1 35 2 4 | 125 164 | (-) 73815 | -0.005267 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.016028 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009087 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008748 |
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | -0.006545 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004384 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.012549 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.018584 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.008925 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.010124 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | 0.007846 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | -0.011975 |
| 4 2 1 2 | 4 23 3 2 | 26 261 | (-) 87975 | -0.004349 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | 0.004322 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | -0.005208 |
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.004887 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.016028 |
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008748 |
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | -0.006545 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.010404 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005199 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005860 |
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | -0.006502 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.004892 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.009678 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | -0.005008 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | 0.004569 |
| 2 2 3 2 | 11 22 2 2 | 135 260 | (-) 87937 | 0.005267 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020185 |
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010437 |
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | 0.005626 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.011631 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008282 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004994 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004265 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005742 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004682 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006731 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004798 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004384 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.004404 |
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.004250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6853 %
Double Excitation Contribution (+/-): 0.2359 % / 1.0789 %
||T1||/||T2|| : 8.6638
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 | | -0.678740 |
| 3 2 | 1 2 | 79 | | 0.678740 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.026982 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.026982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9363 %
Double Excitation Contribution (+/-): 0.1831 % / 0.8805 %
||T1||/||T2|| : 9.6443
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 | | 0.207397 |
| 2 3 | 2 2 | 126 | | 0.655351 |
| 3 2 | 1 2 | 79 | | 0.207397 |
| 3 2 | 2 2 | 80 | | 0.655351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004205 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005269 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004324 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005111 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004205 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005269 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004324 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005111 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004383 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.004851 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004776 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009150 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006320 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005519 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016422 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007918 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004454 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.009088 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005358 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008205 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.007768 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004383 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005519 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016422 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004454 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007918 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008205 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.004851 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.009088 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.007768 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004776 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009150 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005358 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006320 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005150 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004516 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.013707 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.004911 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.004715 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006337 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004831 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.013707 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.004715 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005721 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006337 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005298 |
| 1 1 3 2 | 34 27 1 2 | 171 185 | (-) 41203 | 0.004295 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004516 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005037 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005298 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.004911 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004365 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005150 |
| 1 1 3 2 | 26 35 1 2 | 163 193 | (-) 42979 | 0.004295 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005467 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.012404 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.013099 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006424 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006741 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005404 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006759 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008792 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004406 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005582 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005417 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004679 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010914 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006155 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005218 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004232 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007369 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016786 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007635 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005599 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004636 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004562 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006381 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005669 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008447 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004588 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.004685 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.004236 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006205 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010843 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.004771 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005704 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010367 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006343 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008121 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005467 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006381 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007369 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005704 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.012404 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.013100 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006424 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006741 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005404 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006759 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008792 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004406 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005582 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005417 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007635 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005599 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004679 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010914 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006155 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005218 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005669 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010367 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004636 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004562 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008447 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004588 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.004685 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.004236 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006205 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010843 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.004771 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006343 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008121 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016786 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.004125
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 : -460.4631407314031435
Iter. 1: Coupled cluster CC3 energy : -460.4746505401217860
Iter. 2: Coupled cluster CC3 energy : -460.4750241125597654
Iter. 3: Coupled cluster CC3 energy : -460.4752645671512141
Iter. 4: Coupled cluster CC3 energy : -460.4752816796962520
Iter. 5: Coupled cluster CC3 energy : -460.4752748530183908
Iter. 6: Coupled cluster CC3 energy : -460.4752752613400730
Iter. 7: Coupled cluster CC3 energy : -460.4752756707995900
Iter. 8: Coupled cluster CC3 energy : -460.4752755412548026
Iter. 9: Coupled cluster CC3 energy : -460.4752755403515607
CC3 energy converged to within 0.10D-07 is -460.475275540352
Final 2-norm of the CC vector function: 7.06886801D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0901803316
Total RSTAR energy: -460.4631407314
Total CC3 energy: -460.4752755404
+--------------------------------------------+
! 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= 0.541007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3967474173 10.7960464060
2 0.4994193777 13.5898925682
3 0.5380565200 14.6412626930
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.078528123068395
@@ 1 2 -459.975856162662524
@@ 1 3 -459.937219020327518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3634 %
Double Excitation Contribution : 5.6366 %
||T1||/||T2|| : 4.0916
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 | | 0.913895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084765 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053842 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2437 %
Double Excitation Contribution : 4.7563 %
||T1||/||T2|| : 4.4749
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 | | -0.671635 |
| 3 3 | 1 2 | 285 | | 0.671635 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044832 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044832 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058080 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7515 %
Double Excitation Contribution : 6.2485 %
||T1||/||T2|| : 3.8735
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 | | -0.218080 |
| 1 1 | 2 5 | 174 | | -0.587412 |
| 1 1 | 3 5 | 175 | | 0.396995 |
| 2 2 | 1 2 | 239 | | 0.381098 |
| 2 2 | 2 2 | 240 | | -0.205311 |
| 3 3 | 1 2 | 285 | | 0.381098 |
| 3 3 | 2 2 | 286 | | -0.205311 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.054717 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.054717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193651
Printed all double excitations greater than 0.049994
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= 0.538057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396752 10.796168
2 0.499420 13.589901
3 0.538057 14.641289
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 -459.937218042271979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3634 %
Double Excitation Contribution : 5.6366 %
||T1||/||T2|| : 4.0916
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 | | 0.913895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084765 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053842 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.194282
Printed all double excitations greater than 0.047483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2437 %
Double Excitation Contribution : 4.7563 %
||T1||/||T2|| : 4.4749
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 | | -0.671635 |
| 3 3 | 1 2 | 285 | | 0.671635 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044832 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044832 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058080 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7515 %
Double Excitation Contribution : 6.2485 %
||T1||/||T2|| : 3.8735
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 | | -0.218061 |
| 1 1 | 2 5 | 174 | | -0.587413 |
| 1 1 | 3 5 | 175 | | 0.396995 |
| 2 2 | 1 2 | 239 | | 0.381101 |
| 2 2 | 2 2 | 240 | | -0.205314 |
| 3 3 | 1 2 | 285 | | 0.381101 |
| 3 3 | 2 2 | 286 | | -0.205314 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.054716 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.054716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193651
Printed all double excitations greater than 0.049994
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= 0.499420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396839 10.798530
2 0.499469 13.591231
Converged root to diff. -0.000049 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.975806960330772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3811 %
Double Excitation Contribution : 5.6189 %
||T1||/||T2|| : 4.0984
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 | | 0.913952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084546 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053753 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.194300
Printed all double excitations greater than 0.047408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2628 %
Double Excitation Contribution : 4.7372 %
||T1||/||T2|| : 4.4844
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 | | -0.671746 |
| 3 3 | 1 2 | 285 | | 0.671746 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044618 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044618 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057944 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043530
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397057 10.804459
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397056 10.804451
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.078219273613456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4232 %
Double Excitation Contribution : 5.5768 %
||T1||/||T2|| : 4.1148
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 | | 0.914095 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.084005 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.053536 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.055155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.194343
Printed all double excitations greater than 0.047230
--------------------------
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= 0.488475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2785334736 7.5792813657
2 0.4679934858 12.7347505509
3 0.4868286267 13.2472808057
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.196742066741706
@@ 1 2 -460.007282054512871
@@ 1 3 -459.988446913644339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.1956 % / 0.7158 %
||T1||/||T2|| : 10.4265
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 | | 0.894434 |
| 1 1 | 2 5 | 174 | | -0.343557 |
| 1 1 | 4 5 | 176 | | -0.241790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7991 %
Double Excitation Contribution (+/-): 0.4049 % / 0.7960 %
||T1||/||T2|| : 9.0704
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 | | 0.650606 |
| 2 2 | 2 2 | 240 | | -0.229289 |
| 3 3 | 1 2 | 285 | | 0.650606 |
| 3 3 | 2 2 | 286 | | -0.229289 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024513 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024513 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5730 %
Double Excitation Contribution (+/-): 0.2909 % / 1.1360 %
||T1||/||T2|| : 8.3114
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 | | 0.665972 |
| 2 2 | 2 2 | 240 | | -0.205916 |
| 3 3 | 1 2 | 285 | | -0.665972 |
| 3 3 | 2 2 | 286 | | 0.205916 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023891
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= 0.486829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278533 7.579275
2 0.467992 12.734713
3 0.486827 13.247238
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.988448468832132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.1956 % / 0.7158 %
||T1||/||T2|| : 10.4265
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 | | 0.894434 |
| 1 1 | 2 5 | 174 | | -0.343557 |
| 1 1 | 4 5 | 176 | | -0.241790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7991 %
Double Excitation Contribution (+/-): 0.4049 % / 0.7960 %
||T1||/||T2|| : 9.0704
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 | | 0.650606 |
| 2 2 | 2 2 | 240 | | -0.229289 |
| 3 3 | 1 2 | 285 | | 0.650606 |
| 3 3 | 2 2 | 286 | | -0.229289 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024513 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024513 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5730 %
Double Excitation Contribution (+/-): 0.2909 % / 1.1360 %
||T1||/||T2|| : 8.3114
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 | | 0.665972 |
| 2 2 | 2 2 | 240 | | -0.205916 |
| 3 3 | 1 2 | 285 | | -0.665972 |
| 3 3 | 2 2 | 286 | | 0.205916 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.043055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023891
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= 0.467992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278531 7.579201
2 0.468004 12.735045
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -460.007271216721506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.1956 % / 0.7158 %
||T1||/||T2|| : 10.4265
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 | | 0.894434 |
| 1 1 | 2 5 | 174 | | -0.343557 |
| 1 1 | 4 5 | 176 | | -0.241790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8009 %
Double Excitation Contribution (+/-): 0.4041 % / 0.7950 %
||T1||/||T2|| : 9.0773
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 | | 0.650614 |
| 2 2 | 2 2 | 240 | | -0.229295 |
| 3 3 | 1 2 | 285 | | 0.650614 |
| 3 3 | 2 2 | 286 | | -0.229295 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.024480 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.024480 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021901
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278696 7.583696
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278696 7.583697
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.196579805389376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0990 %
Double Excitation Contribution (+/-): 0.1930 % / 0.7080 %
||T1||/||T2|| : 10.4875
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 | | 0.894459 |
| 1 1 | 2 5 | 174 | | -0.343596 |
| 1 1 | 4 5 | 176 | | -0.241807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018984
*******************************************************************************
--------------------------
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= 0.469112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270432099 6.1781600172
2 0.4220423744 11.4843572013
3 0.4662929141 12.6884756407
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.248232330438782
@@ 2 2 -460.053233166001462
@@ 2 3 -460.008982626225873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8415 %
Double Excitation Contribution : 8.1585 %
||T1||/||T2|| : 3.3552
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 | | 0.905396 |
| 1 2 | 2 2 | 160 | | -0.243443 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057578 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.148474 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.072127 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191668
Printed all double excitations greater than 0.057126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7200 %
Double Excitation Contribution : 6.2800 %
||T1||/||T2|| : 3.8631
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 | | 0.231552 |
| 1 2 | 2 2 | 160 | | 0.860736 |
| 1 2 | 3 2 | 161 | | -0.347092 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051478 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.092196 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.082703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5112 %
Double Excitation Contribution : 5.4888 %
||T1||/||T2|| : 4.1496
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 | | 0.329262 |
| 1 2 | 3 2 | 161 | | 0.902420 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054528 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.047569 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084562 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194434
Printed all double excitations greater than 0.046856
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= 0.466293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227049 6.178314
2 0.422043 11.484364
3 0.466293 12.688485
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.008982288809420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8415 %
Double Excitation Contribution : 8.1585 %
||T1||/||T2|| : 3.3552
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 | | 0.905399 |
| 1 2 | 2 2 | 160 | | -0.243430 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057578 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.148474 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.072127 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191668
Printed all double excitations greater than 0.057126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7200 %
Double Excitation Contribution : 6.2800 %
||T1||/||T2|| : 3.8631
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 | | 0.231537 |
| 1 2 | 2 2 | 160 | | 0.860746 |
| 1 2 | 3 2 | 161 | | -0.347076 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051479 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.092198 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.082704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5113 %
Double Excitation Contribution : 5.4887 %
||T1||/||T2|| : 4.1496
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 | | 0.329233 |
| 1 2 | 3 2 | 161 | | 0.902432 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.054527 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.047569 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084564 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194434
Printed all double excitations greater than 0.046856
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= 0.422043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227163 6.181429
2 0.422097 11.485834
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.053178891255357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8782 %
Double Excitation Contribution : 8.1218 %
||T1||/||T2|| : 3.3634
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 | | 0.905633 |
| 1 2 | 2 2 | 160 | | -0.243324 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057503 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.147913 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.071929 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191706
Printed all double excitations greater than 0.056997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7509 %
Double Excitation Contribution : 6.2491 %
||T1||/||T2|| : 3.8733
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 | | 0.231448 |
| 1 2 | 2 2 | 160 | | 0.860946 |
| 1 2 | 3 2 | 161 | | -0.347077 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.051227 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.091762 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.082390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193650
Printed all double excitations greater than 0.049996
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227636 6.194289
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227635 6.194265
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.247640466784731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0147 %
Double Excitation Contribution : 7.9853 %
||T1||/||T2|| : 3.3946
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 | | 0.906497 |
| 1 2 | 2 2 | 160 | | -0.242934 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.057212 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.145801 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.071183 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.063142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191849
Printed all double excitations greater than 0.056516
*******************************************************************************
--------------------------
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= 0.460566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2095086120 5.7010193362
2 0.4051639101 11.0250708244
3 0.4581208716 12.4661030528
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.265766928361302
@@ 2 2 -460.070111630300346
@@ 2 3 -460.017154668711328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1013 %
Double Excitation Contribution (+/-): 0.2294 % / 1.6693 %
||T1||/||T2|| : 7.1880
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 | | 0.922027 |
| 1 2 | 2 2 | 160 | | -0.281461 |
| 1 2 | 4 2 | 162 | | -0.209149 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.063398 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.034124 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.030042 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3261 %
Double Excitation Contribution (+/-): 0.3764 % / 1.2975 %
||T1||/||T2|| : 7.6642
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 | | 0.244469 |
| 1 2 | 2 2 | 160 | | 0.848699 |
| 1 2 | 3 2 | 161 | | -0.406410 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031584 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.045658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2806 %
Double Excitation Contribution (+/-): 0.3796 % / 1.3398 %
||T1||/||T2|| : 7.5604
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 | | 0.377927 |
| 1 2 | 3 2 | 161 | | 0.895656 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036829 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036014 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026225
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= 0.458121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209508 5.700996
2 0.405160 11.024957
3 0.458117 12.465996
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.017158617439804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1013 %
Double Excitation Contribution (+/-): 0.2294 % / 1.6693 %
||T1||/||T2|| : 7.1880
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 | | 0.922031 |
| 1 2 | 2 2 | 160 | | -0.281450 |
| 1 2 | 4 2 | 162 | | -0.209150 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.063399 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.034124 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.030043 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3261 %
Double Excitation Contribution (+/-): 0.3764 % / 1.2975 %
||T1||/||T2|| : 7.6642
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 | | 0.244456 |
| 1 2 | 2 2 | 160 | | 0.848715 |
| 1 2 | 3 2 | 161 | | -0.406381 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031585 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.045659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2806 %
Double Excitation Contribution (+/-): 0.3796 % / 1.3398 %
||T1||/||T2|| : 7.5604
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 | | 0.377892 |
| 1 2 | 3 2 | 161 | | 0.895674 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.036829 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036015 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026225
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= 0.405160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209613 5.703872
2 0.405205 11.026185
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.070070693627429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1114 %
Double Excitation Contribution (+/-): 0.2281 % / 1.6605 %
||T1||/||T2|| : 7.2076
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 | | 0.922133 |
| 1 2 | 2 2 | 160 | | -0.281325 |
| 1 2 | 4 2 | 162 | | -0.209102 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.063117 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.034026 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029966 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3366 %
Double Excitation Contribution (+/-): 0.3733 % / 1.2901 %
||T1||/||T2|| : 7.6888
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 | | 0.244353 |
| 1 2 | 2 2 | 160 | | 0.848837 |
| 1 2 | 3 2 | 161 | | -0.406327 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.031366 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.045436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025795
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209977 5.713772
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209977 5.713773
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.265298224316098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1447 %
Double Excitation Contribution (+/-): 0.2243 % / 1.6310 %
||T1||/||T2|| : 7.2731
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 | | 0.922443 |
| 1 2 | 2 2 | 160 | | -0.280965 |
| 1 2 | 4 2 | 162 | | -0.208957 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.062114 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.033661 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029689 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027242
*******************************************************************************
--------------------------
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= 0.469112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270432099 6.1781600172
2 0.4220423743 11.4843572013
3 0.4662929141 12.6884756407
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.248232330438952
@@ 3 2 -460.053233166001803
@@ 3 3 -460.008982626226100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8415 %
Double Excitation Contribution : 8.1585 %
||T1||/||T2|| : 3.3552
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 | | 0.905396 |
| 1 3 | 2 2 | 182 | | -0.243443 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057578 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.148474 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.072127 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191668
Printed all double excitations greater than 0.057126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7200 %
Double Excitation Contribution : 6.2800 %
||T1||/||T2|| : 3.8631
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 | | 0.231552 |
| 1 3 | 2 2 | 182 | | 0.860736 |
| 1 3 | 3 2 | 183 | | -0.347092 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051478 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.082703 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.092196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5112 %
Double Excitation Contribution : 5.4888 %
||T1||/||T2|| : 4.1496
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 | | 0.329262 |
| 1 3 | 3 2 | 183 | | 0.902420 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.047569 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054528 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062076 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194434
Printed all double excitations greater than 0.046856
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= 0.466293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227049 6.178314
2 0.422043 11.484364
3 0.466293 12.688485
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.008982288809591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8415 %
Double Excitation Contribution : 8.1585 %
||T1||/||T2|| : 3.3552
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 | | 0.905399 |
| 1 3 | 2 2 | 182 | | -0.243430 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057578 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.148474 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.072127 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191668
Printed all double excitations greater than 0.057126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7200 %
Double Excitation Contribution : 6.2800 %
||T1||/||T2|| : 3.8631
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 | | 0.231537 |
| 1 3 | 2 2 | 182 | | 0.860746 |
| 1 3 | 3 2 | 183 | | -0.347076 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051479 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.082704 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.092198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193618
Printed all double excitations greater than 0.050120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5113 %
Double Excitation Contribution : 5.4887 %
||T1||/||T2|| : 4.1496
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 | | 0.329233 |
| 1 3 | 3 2 | 183 | | 0.902432 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.047569 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.054527 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062076 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194434
Printed all double excitations greater than 0.046856
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= 0.422043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227163 6.181429
2 0.422097 11.485834
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.053178891255641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8782 %
Double Excitation Contribution : 8.1218 %
||T1||/||T2|| : 3.3634
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 | | 0.905633 |
| 1 3 | 2 2 | 182 | | -0.243324 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057503 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.147913 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.071929 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191706
Printed all double excitations greater than 0.056997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7509 %
Double Excitation Contribution : 6.2491 %
||T1||/||T2|| : 3.8733
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 | | 0.231448 |
| 1 3 | 2 2 | 182 | | 0.860946 |
| 1 3 | 3 2 | 183 | | -0.347077 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.051227 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.082390 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.091762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193650
Printed all double excitations greater than 0.049996
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227636 6.194289
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227635 6.194265
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.247640466784901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0147 %
Double Excitation Contribution : 7.9853 %
||T1||/||T2|| : 3.3946
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 | | 0.906497 |
| 1 3 | 2 2 | 182 | | -0.242934 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.057212 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.145801 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.071183 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.063142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191849
Printed all double excitations greater than 0.056516
*******************************************************************************
--------------------------
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= 0.460566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2095086120 5.7010193362
2 0.4051639101 11.0250708244
3 0.4581208716 12.4661030528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.265766928361472
@@ 3 2 -460.070111630300630
@@ 3 3 -460.017154668711385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1013 %
Double Excitation Contribution (+/-): 0.2294 % / 1.6693 %
||T1||/||T2|| : 7.1880
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 | | 0.922027 |
| 1 3 | 2 2 | 182 | | -0.281461 |
| 1 3 | 4 2 | 184 | | -0.209149 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031250 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.063398 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.034124 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.030042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3261 %
Double Excitation Contribution (+/-): 0.3764 % / 1.2975 %
||T1||/||T2|| : 7.6642
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 | | 0.244469 |
| 1 3 | 2 2 | 182 | | 0.848699 |
| 1 3 | 3 2 | 183 | | -0.406410 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031584 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.045658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2806 %
Double Excitation Contribution (+/-): 0.3796 % / 1.3398 %
||T1||/||T2|| : 7.5604
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 | | 0.377927 |
| 1 3 | 3 2 | 183 | | 0.895656 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036829 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031266 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026225
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= 0.458121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209508 5.700996
2 0.405160 11.024957
3 0.458117 12.465996
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.017158617440145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1013 %
Double Excitation Contribution (+/-): 0.2294 % / 1.6693 %
||T1||/||T2|| : 7.1880
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 | | 0.922031 |
| 1 3 | 2 2 | 182 | | -0.281450 |
| 1 3 | 4 2 | 184 | | -0.209150 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031250 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.063399 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.034124 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.030043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3261 %
Double Excitation Contribution (+/-): 0.3764 % / 1.2975 %
||T1||/||T2|| : 7.6642
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 | | 0.244456 |
| 1 3 | 2 2 | 182 | | 0.848715 |
| 1 3 | 3 2 | 183 | | -0.406381 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031585 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.045659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2806 %
Double Excitation Contribution (+/-): 0.3796 % / 1.3398 %
||T1||/||T2|| : 7.5604
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 | | 0.377892 |
| 1 3 | 3 2 | 183 | | 0.895674 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.036829 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031266 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026225
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= 0.405160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209613 5.703872
2 0.405205 11.026185
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.070070693627770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1114 %
Double Excitation Contribution (+/-): 0.2281 % / 1.6605 %
||T1||/||T2|| : 7.2076
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 | | 0.922133 |
| 1 3 | 2 2 | 182 | | -0.281325 |
| 1 3 | 4 2 | 184 | | -0.209102 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031097 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.063117 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.034026 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3366 %
Double Excitation Contribution (+/-): 0.3733 % / 1.2901 %
||T1||/||T2|| : 7.6888
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 | | 0.244353 |
| 1 3 | 2 2 | 182 | | 0.848837 |
| 1 3 | 3 2 | 183 | | -0.406327 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.031366 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.045436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025795
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209977 5.713772
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209977 5.713773
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.265298224316325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1447 %
Double Excitation Contribution (+/-): 0.2243 % / 1.6310 %
||T1||/||T2|| : 7.2731
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 | | 0.922443 |
| 1 3 | 2 2 | 182 | | -0.280965 |
| 1 3 | 4 2 | 184 | | -0.208957 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030641 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.062114 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.033661 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027242
*******************************************************************************
--------------------------
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= 0.544686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4994150645 13.5897752006
2 0.5017584176 13.6535410813
3 0.5430095035 14.7760402307
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.975860475843035
@@ 4 2 -459.973517122774354
@@ 4 3 -459.932266036802105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5166 %
Double Excitation Contribution : 5.4834 %
||T1||/||T2|| : 4.1517
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 | | 0.669064 |
| 3 2 | 1 2 | 79 | | 0.669064 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062153 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053589 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053589 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7043 %
Double Excitation Contribution : 5.2957 %
||T1||/||T2|| : 4.2288
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 | | 0.661256 |
| 3 2 | 1 2 | 79 | | -0.661256 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050464 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.050464 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.050464 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7807 %
Double Excitation Contribution : 5.2193 %
||T1||/||T2|| : 4.2614
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 | | -0.654585 |
| 3 2 | 2 2 | 80 | | 0.654587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010302 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.009166 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010449 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010301 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.009166 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010449 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014632 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014553 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035455 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015469 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.016181 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035455 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016181 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018044 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018044 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.011597 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035455 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016181 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018044 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014632 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.011597 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014553 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035455 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015468 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.016181 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018044 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.031603 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011654 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013715 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.011367 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.009893 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.031603 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | -0.009893 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.031603 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.009893 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011654 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011654 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013715 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013715 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.031603 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011654 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013715 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.011367 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.011367 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.011367 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | -0.009893 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011257 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.011600 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.035516 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.017717 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.012811 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021264 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009556 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012254 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011257 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.026041 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014529 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012254 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.012166 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010502 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016562 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010106 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022765 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012034 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.016670 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.041467 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.010386 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.018365 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016562 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010392 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009511 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009469 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022766 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012034 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011256 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.016670 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.011683 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018423 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010122 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009842 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.009321 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022766 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.010208 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.012034 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.024893 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.010386 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.013569 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016562 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016562 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.011600 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.016670 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.011683 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.016670 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.012034 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.035516 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.017717 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.012811 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021264 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009556 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012254 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011256 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.018365 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016562 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010392 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.026041 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014529 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012254 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016562 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016562 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010106 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.024892 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.010386 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009511 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009469 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018423 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010122 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009842 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.009321 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022765 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.010208 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.013569 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016562 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.041467 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.010386 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.012166 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.009138
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= 0.543010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499416 13.589798
2 0.501759 13.653555
3 0.543010 14.776062
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 -459.932265254512060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5166 %
Double Excitation Contribution : 5.4834 %
||T1||/||T2|| : 4.1517
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 | | 0.669064 |
| 3 2 | 1 2 | 79 | | 0.669064 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062153 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053589 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053589 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7043 %
Double Excitation Contribution : 5.2957 %
||T1||/||T2|| : 4.2288
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 | | 0.661256 |
| 3 2 | 1 2 | 79 | | -0.661256 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050464 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.050464 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.050464 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7807 %
Double Excitation Contribution : 5.2193 %
||T1||/||T2|| : 4.2614
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 | | -0.654585 |
| 3 2 | 2 2 | 80 | | 0.654587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.010302 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.009166 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010449 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.010301 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.009166 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010449 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014632 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014553 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035455 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015469 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.016181 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035455 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016181 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | 0.018044 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018044 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | -0.011597 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035455 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016181 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018044 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014632 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | 0.011597 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014553 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035455 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015468 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.016181 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | 0.018044 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.031603 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.011654 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013715 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | -0.011367 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.009893 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.031603 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | -0.009893 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.031603 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.009893 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.011654 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.011654 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013715 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013715 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.031603 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.011654 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013715 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | -0.011367 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | -0.011367 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | 0.011367 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | -0.009893 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011257 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | -0.011600 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.035516 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.017717 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.012811 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021264 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009556 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012254 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | 0.011257 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.026041 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.014529 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012254 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.012166 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010502 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016562 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010106 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022765 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012034 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.016670 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.041467 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.010386 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.018365 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016562 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010392 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009511 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.009469 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022766 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012034 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011257 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.016670 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.011683 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018423 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010122 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | 0.009842 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.009321 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022766 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.010208 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | 0.012034 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.024893 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.010386 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.013569 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016562 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016562 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | 0.011600 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.016670 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.011683 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.016670 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | 0.012034 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.035516 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.017717 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.012811 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021264 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009556 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012254 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | 0.011256 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.018365 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016562 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010392 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.026041 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.014529 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012254 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016562 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016562 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010106 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.024892 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.010386 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009511 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.009469 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018423 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010122 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | -0.009842 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.009321 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022765 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.010208 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.013569 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016562 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.041467 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.010386 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.012166 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.009138
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= 0.501759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499466 13.591170
2 0.501801 13.654689
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.973474951616822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5401 %
Double Excitation Contribution : 5.4599 %
||T1||/||T2|| : 4.1612
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 | | 0.669191 |
| 3 2 | 1 2 | 79 | | 0.669191 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062022 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053440 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053440 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7244 %
Double Excitation Contribution : 5.2756 %
||T1||/||T2|| : 4.2374
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 | | 0.661330 |
| 3 2 | 1 2 | 79 | | -0.661330 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050304 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.050304 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.050304 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499467 13.591202
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.975808053551759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5401 %
Double Excitation Contribution : 5.4599 %
||T1||/||T2|| : 4.1612
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 | | 0.669191 |
| 3 2 | 1 2 | 79 | | 0.669191 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062022 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053440 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053440 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046733
*******************************************************************************
--------------------------
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= 0.524027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4867984983 13.2464609714
2 0.5030665348 13.6891367624
3 0.5230088782 14.2317955296
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.988477042002444
@@ 4 2 -459.972209005521961
@@ 4 3 -459.952266662163595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5682 %
Double Excitation Contribution (+/-): 0.2921 % / 1.1397 %
||T1||/||T2|| : 8.2971
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 | | 0.665961 |
| 2 3 | 2 2 | 126 | | -0.205890 |
| 3 2 | 1 2 | 79 | | 0.665961 |
| 3 2 | 2 2 | 80 | | -0.205890 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024176 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3145 %
Double Excitation Contribution (+/-): 0.3115 % / 1.3740 %
||T1||/||T2|| : 7.6373
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 | | -0.677718 |
| 3 2 | 1 2 | 79 | | 0.677718 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030300 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6705 %
Double Excitation Contribution (+/-): 0.2343 % / 1.0952 %
||T1||/||T2|| : 8.6149
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 | | 0.206516 |
| 2 3 | 2 2 | 126 | | 0.654980 |
| 3 2 | 1 2 | 79 | | 0.206516 |
| 3 2 | 2 2 | 80 | | 0.654980 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005455 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005232 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005455 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005232 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004682 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005205 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005267 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009930 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006537 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005930 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017735 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008207 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004641 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.011219 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004951 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005712 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008536 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.008663 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004682 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005930 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017735 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004641 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008207 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008536 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005205 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.011219 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.008663 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005267 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004951 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009930 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005712 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006537 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005401 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004767 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.018260 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005458 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006315 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007847 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005252 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.018260 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006315 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.006867 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007847 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005808 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004767 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005585 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005808 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005458 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004707 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005401 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004895 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006354 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015459 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016827 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007811 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.008461 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006313 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007826 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010332 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004791 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006069 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005590 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006024 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012301 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006884 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005738 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008687 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019488 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008132 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005853 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004881 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004781 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007529 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006946 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009301 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005076 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005124 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006680 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011820 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005119 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005989 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012588 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006839 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008436 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004895 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006354 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007529 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008687 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005989 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015459 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016827 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007811 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.008461 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006313 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007826 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010332 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004791 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006069 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005590 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008132 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005853 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006024 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012301 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006884 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005738 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006946 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012588 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004881 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004781 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009301 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005076 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005124 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006680 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011820 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005119 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006839 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008436 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.004612
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= 0.523009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486797 13.246433
2 0.503065 13.689106
3 0.523008 14.231778
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.952267300475683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5682 %
Double Excitation Contribution (+/-): 0.2921 % / 1.1397 %
||T1||/||T2|| : 8.2971
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 | | 0.665960 |
| 2 3 | 2 2 | 126 | | -0.205892 |
| 3 2 | 1 2 | 79 | | 0.665960 |
| 3 2 | 2 2 | 80 | | -0.205892 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024176 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3145 %
Double Excitation Contribution (+/-): 0.3115 % / 1.3740 %
||T1||/||T2|| : 7.6373
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 | | -0.677718 |
| 3 2 | 1 2 | 79 | | 0.677718 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030300 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6705 %
Double Excitation Contribution (+/-): 0.2343 % / 1.0952 %
||T1||/||T2|| : 8.6149
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 | | 0.206515 |
| 2 3 | 2 2 | 126 | | 0.654980 |
| 3 2 | 1 2 | 79 | | 0.206515 |
| 3 2 | 2 2 | 80 | | 0.654980 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005455 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005232 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005455 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005232 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004682 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005205 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.005267 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009930 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006537 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005930 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017735 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008207 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004641 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.011219 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004951 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005712 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008536 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.008663 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004682 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005930 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017735 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004641 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008207 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008536 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005205 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.011219 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.008663 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.005267 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004951 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009930 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005712 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006537 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | -0.005401 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004767 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.018260 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005458 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006315 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.007847 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005252 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.018260 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006315 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.006867 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.007847 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005808 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004767 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005585 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005808 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005458 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | -0.004707 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | -0.005401 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004895 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006354 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015459 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.016827 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007811 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.008461 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006313 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007826 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010332 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | -0.004791 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.006069 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005590 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006024 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012301 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006884 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005738 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008687 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019488 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008132 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005853 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004881 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004781 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007529 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006946 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009301 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.005076 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005124 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006680 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011820 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005119 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005989 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012588 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006839 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.008436 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004895 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006354 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007529 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008687 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005989 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015459 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.016827 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007811 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.008461 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006313 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007826 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010332 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | -0.004791 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.006069 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005590 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008132 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005853 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006024 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012301 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006884 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005738 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006946 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012588 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004881 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004781 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009301 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.005076 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005124 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006680 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011820 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005119 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006839 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.008436 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.004612
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= 0.503065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486816 13.246925
2 0.503088 13.689720
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.972187582763411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5707 %
Double Excitation Contribution (+/-): 0.2914 % / 1.1378 %
||T1||/||T2|| : 8.3046
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 | | 0.665968 |
| 2 3 | 2 2 | 126 | | -0.205901 |
| 3 2 | 1 2 | 79 | | 0.665968 |
| 3 2 | 2 2 | 80 | | -0.205901 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024145 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3177 %
Double Excitation Contribution (+/-): 0.3109 % / 1.3715 %
||T1||/||T2|| : 7.6447
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 | | -0.677729 |
| 3 2 | 1 2 | 79 | | 0.677729 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030262 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025941
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486832 13.247366
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.988443792927569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5731 %
Double Excitation Contribution (+/-): 0.2909 % / 1.1360 %
||T1||/||T2|| : 8.3117
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 | | 0.665976 |
| 2 3 | 2 2 | 126 | | -0.205905 |
| 3 2 | 1 2 | 79 | | 0.665976 |
| 3 2 | 2 2 | 80 | | -0.205905 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024112 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023890
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0901803316
Total MP2 energy: -460.4473150840
Total CC2 energy: -460.4487944153
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4024681 | 10.95171 | 88331.533 | 96.91 |
| ^1A1 | 2 | 0.5047645 | 13.73534 | 110782.993 | 97.15 |
| ^1A1 | 3 | 0.5427190 | 14.76814 | 119113.053 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2801695 | 7.62380 | 61490.093 | 99.42 |
| ^3A1 | 2 | 0.4710814 | 12.81878 | 103390.420 | 99.22 |
| ^3A1 | 3 | 0.4909325 | 13.35895 | 107747.239 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2369831 | 6.44864 | 52011.779 | 96.02 |
| ^1B1 | 2 | 0.4267155 | 11.61152 | 93653.224 | 96.09 |
| ^1B1 | 3 | 0.4699717 | 12.78858 | 103146.861 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2159668 | 5.87676 | 47399.239 | 98.97 |
| ^3B1 | 2 | 0.4086751 | 11.12061 | 89693.813 | 98.89 |
| ^3B1 | 3 | 0.4610684 | 12.54631 | 101192.822 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2369831 | 6.44864 | 52011.779 | 96.02 |
| ^1B2 | 2 | 0.4267155 | 11.61152 | 93653.224 | 96.09 |
| ^1B2 | 3 | 0.4699717 | 12.78858 | 103146.861 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2159668 | 5.87676 | 47399.239 | 98.97 |
| ^3B2 | 2 | 0.4086751 | 11.12061 | 89693.813 | 98.89 |
| ^3B2 | 3 | 0.4610684 | 12.54631 | 101192.822 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5047644 | 13.73534 | 110782.971 | 96.65 |
| ^1A2 | 2 | 0.5073006 | 13.80435 | 111339.609 | 96.80 |
| ^1A2 | 3 | 0.5497309 | 14.95894 | 120651.975 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4909317 | 13.35893 | 107747.055 | 99.06 |
| ^3A2 | 2 | 0.5086662 | 13.84151 | 111639.335 | 98.93 |
| ^3A2 | 3 | 0.5276916 | 14.35922 | 115814.920 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0463263331
2 ^1A1 -459.9440299540
3 ^1A1 -459.9060754068
1 ^3A1 -460.1686249358
2 ^3A1 -459.9777129966
3 ^3A1 -459.9578618657
1 ^1B1 -460.2118113108
2 ^1B1 -460.0220789231
3 ^1B1 -459.9788227333
1 ^3B1 -460.2328275917
2 ^3B1 -460.0401193304
3 ^3B1 -459.9877259900
1 ^1B2 -460.2118113108
2 ^1B2 -460.0220789231
3 ^1B2 -459.9788227333
1 ^3B2 -460.2328275917
2 ^3B2 -460.0401193304
3 ^3B2 -459.9877259900
1 ^1A2 -459.9440300556
2 ^1A2 -459.9414938261
3 ^1A2 -459.8990635649
1 ^3A2 -459.9578627076
2 ^3A2 -459.9401281747
3 ^3A2 -459.9211028080
Total SCF energy: -460.0901803316
Total RSTAR energy: -460.4487944153
Total CCSD energy: -460.4631407314
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4001502 | 10.88864 | 87822.815 | 95.41 |
| ^1A1 | 2 | 0.5017224 | 13.65256 | 110115.332 | 96.18 |
| ^1A1 | 3 | 0.5410069 | 14.72155 | 118737.291 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2780240 | 7.56542 | 61019.208 | 99.23 |
| ^3A1 | 2 | 0.4690150 | 12.76255 | 102936.887 | 99.04 |
| ^3A1 | 3 | 0.4884748 | 13.29207 | 107207.816 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2321877 | 6.31815 | 50959.316 | 93.64 |
| ^1B1 | 2 | 0.4251374 | 11.56858 | 93306.873 | 95.09 |
| ^1B1 | 3 | 0.4691115 | 12.76517 | 102958.080 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2129174 | 5.79378 | 46729.963 | 98.52 |
| ^3B1 | 2 | 0.4072181 | 11.08097 | 89374.040 | 98.72 |
| ^3B1 | 3 | 0.4605658 | 12.53263 | 101082.498 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2321877 | 6.31815 | 50959.316 | 93.64 |
| ^1B2 | 2 | 0.4251374 | 11.56858 | 93306.873 | 95.09 |
| ^1B2 | 3 | 0.4691115 | 12.76517 | 102958.080 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2129174 | 5.79378 | 46729.963 | 98.52 |
| ^3B2 | 2 | 0.4072181 | 11.08097 | 89374.040 | 98.72 |
| ^3B2 | 3 | 0.4605658 | 12.53263 | 101082.498 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5017222 | 13.65256 | 110115.290 | 95.62 |
| ^1A2 | 2 | 0.5040317 | 13.71540 | 110622.172 | 95.79 |
| ^1A2 | 3 | 0.5446856 | 14.82165 | 119544.665 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4884751 | 13.29208 | 107207.881 | 98.87 |
| ^3A2 | 2 | 0.5050296 | 13.74256 | 110841.190 | 98.69 |
| ^3A2 | 3 | 0.5240266 | 14.25949 | 115010.553 | 98.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0629905419
2 ^1A1 -459.9614183579
3 ^1A1 -459.9221338224
1 ^3A1 -460.1851167607
2 ^3A1 -459.9941257604
3 ^3A1 -459.9746659745
1 ^1B1 -460.2309530010
2 ^1B1 -460.0380033330
3 ^1B1 -459.9940291967
1 ^3B1 -460.2502233523
2 ^3B1 -460.0559226364
3 ^3B1 -460.0025749760
1 ^1B2 -460.2309530010
2 ^1B2 -460.0380033330
3 ^1B2 -459.9940291967
1 ^3B2 -460.2502233523
2 ^3B2 -460.0559226364
3 ^3B2 -460.0025749760
1 ^1A2 -459.9614185487
2 ^1A2 -459.9591090244
3 ^1A2 -459.9184551539
1 ^3A2 -459.9746656774
2 ^3A2 -459.9581111069
3 ^3A2 -459.9391140890
Total SCF energy: -460.0901803316
Total RSTAR energy: -460.4631407314
Total CC3 energy: -460.4752755404
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3970563 | 10.80445 | 87143.777 | 94.42 |
| ^1A1 | 2 | 0.4994686 | 13.59123 | 109620.681 | 95.26 |
| ^1A1 | 3 | 0.5380575 | 14.64129 | 118089.970 | 93.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2786957 | 7.58370 | 61166.643 | 99.10 |
| ^3A1 | 2 | 0.4680043 | 12.73505 | 102715.075 | 98.80 |
| ^3A1 | 3 | 0.4868271 | 13.24724 | 106846.191 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2276351 | 6.19427 | 49960.123 | 92.01 |
| ^1B1 | 2 | 0.4220966 | 11.48583 | 92639.506 | 93.75 |
| ^1B1 | 3 | 0.4662933 | 12.68848 | 102339.539 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2099773 | 5.71377 | 46084.694 | 98.14 |
| ^3B1 | 2 | 0.4052048 | 11.02618 | 88932.184 | 98.34 |
| ^3B1 | 3 | 0.4581169 | 12.46600 | 100545.042 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2276351 | 6.19427 | 49960.123 | 92.01 |
| ^1B2 | 2 | 0.4220966 | 11.48583 | 92639.506 | 93.75 |
| ^1B2 | 3 | 0.4662933 | 12.68848 | 102339.539 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2099773 | 5.71377 | 46084.694 | 98.14 |
| ^3B2 | 2 | 0.4052048 | 11.02618 | 88932.184 | 98.34 |
| ^3B2 | 3 | 0.4581169 | 12.46600 | 100545.042 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4994675 | 13.59120 | 109620.442 | 94.54 |
| ^1A2 | 2 | 0.5018006 | 13.65469 | 110132.498 | 94.72 |
| ^1A2 | 3 | 0.5430103 | 14.77606 | 119176.981 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4868317 | 13.24737 | 106847.217 | 98.57 |
| ^3A2 | 2 | 0.5030880 | 13.68972 | 110415.043 | 98.32 |
| ^3A2 | 3 | 0.5230082 | 14.23178 | 114787.040 | 98.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0782192736
2 ^1A1 -459.9758069603
3 ^1A1 -459.9372180423
1 ^3A1 -460.1965798054
2 ^3A1 -460.0072712167
3 ^3A1 -459.9884484688
1 ^1B1 -460.2476404668
2 ^1B1 -460.0531788913
3 ^1B1 -460.0089822888
1 ^3B1 -460.2652982243
2 ^3B1 -460.0700706936
3 ^3B1 -460.0171586174
1 ^1B2 -460.2476404668
2 ^1B2 -460.0531788913
3 ^1B2 -460.0089822888
1 ^3B2 -460.2652982243
2 ^3B2 -460.0700706936
3 ^3B2 -460.0171586174
1 ^1A2 -459.9758080536
2 ^1A2 -459.9734749516
3 ^1A2 -459.9322652545
1 ^3A2 -459.9884437929
2 ^3A2 -459.9721875828
3 ^3A2 -459.9522673005
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 51971.965 24529.191
Date and time (Linux) : Thu Jan 23 02:09:33 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 26 minutes 16 seconds
Total wall time used in DALTON: 6 hours 48 minutes 50 seconds
Date and time (Linux) : Thu Jan 23 02:09:33 2020
Host name : nazare086.cluster
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