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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:59:59 2020
Host name : nazare065.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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 0.02801329 Isotope 1
1 : 0.00000000 0.00000000 -0.97198671 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 -0.9719867132
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.274314 0.000000 1.000000 0.000000
IC 0.274314 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1842338.70 MHz ( 61.453804 cm-1)
@ Nuclear repulsion energy : 17.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.49576084 -1.26009828 -4.20323542
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.85 seconds
Total CPU time used in HERMIT: 2.16 seconds
Total wall time used in HERMIT: 0.56 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.886218 -10.749217 -8.079595 -2.675813 -0.598615
-0.234329 -0.222224 -0.024543 -0.005593
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 19:00:00 2020
Host name : nazare065.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 -457.623482673 3.52D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.994693
@ MULPOP H 1.47; Cl -1.47;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.071159186 9.18D-01 -4.48D-01 5 2 2 0
Virial theorem: -V/T = 1.983773
@ MULPOP H 1.34; Cl -1.34;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -458.097849333 1.84D-01 -2.67D-02 5 2 2 0
Virial theorem: -V/T = 1.987007
@ MULPOP H 1.26; Cl -1.26;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.100766361 4.99D-02 -2.92D-03 5 2 2 0
Virial theorem: -V/T = 1.986631
@ MULPOP H 1.35; Cl -1.35;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -458.101056405 1.01D-02 -2.90D-04 5 2 2 0
Virial theorem: -V/T = 1.986658
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 6 -458.101072519 2.53D-03 -1.61D-05 5 2 2 0
Virial theorem: -V/T = 1.986653
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 7 -458.101073544 4.27D-04 -1.02D-06 5 2 2 0
Virial theorem: -V/T = 1.986656
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 8 -458.101073563 9.83D-05 -1.99D-08 5 2 2 0
Virial theorem: -V/T = 1.986654
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 9 -458.101073564 7.74D-06 -8.89D-10 5 2 2 0
Virial theorem: -V/T = 1.986654
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 10 -458.101073564 7.66D-07 -6.71D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -458.101073564385 7.66D-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 -104.84289967 -10.66948693 -8.18081159 -1.32457010 -0.71258907
0.11191707 0.21744744 0.34652158 0.50601035 0.53218117
0.71900462 0.89143793 0.98296297 1.30947500 1.44104312
1.47391648 1.64522113 1.83128070 2.18795360 2.26176653
2.69476769 2.73793360 3.04656933 3.92350590 3.96972308
2 B1 -8.09188406 -0.50484834 0.28257171 0.47425282 0.91727064
1.06134264 1.31721825 1.54625964 1.89918011 2.28651773
2.53665206 3.45623985 3.85745843 4.15167172 4.27035349
4.71993942 5.26742200 6.17182877 7.19352405 7.64553709
8.48886074 9.51277907
3 B2 -8.09188406 -0.50484834 0.28257171 0.47425282 0.91727064
1.06134264 1.31721825 1.54625964 1.89918011 2.28651773
2.53665206 3.45623985 3.85745843 4.15167172 4.27035349
4.71993942 5.26742200 6.17182877 7.19352405 7.64553709
8.48886074 9.51277907
4 A2 0.50601035 1.44104312 1.47391648 2.69476769 3.92350590
3.96972308 4.11313032 4.96509963 7.44118751 8.69053534
10.26870658
E(LUMO) : 0.11191707 au (symmetry 1)
- E(HOMO) : -0.50484834 au (symmetry 2)
------------------------------------------
gap : 0.61676541 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.360 0.368
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.101073564385
@ Nuclear repulsion: 17.000000000000
@ Electronic energy: -475.101073564385
@ Final gradient norm: 0.000000766228
Date and time (Linux) : Wed Jan 22 19:00:00 2020
Host name : nazare065.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 -0.0006 -0.1770 -0.3034 1.3387 0.9649 0.1682 0.4388
2 H :s 0.0038 0.2216 0.3325 -0.2957 -0.1154 2.8316 8.2343
3 H :s 0.0008 0.2249 0.3541 -0.8897 -0.4462 8.5912 36.9364
4 H :s 0.0002 0.0528 0.0880 -0.3944 -0.3295 -6.6091 1.4906
5 H :pz -0.0003 -0.0397 -0.0661 0.0657 0.0556 -0.1309 0.0495
6 H :pz 0.0016 0.1331 0.2049 -0.1194 -0.0931 1.2045 1.5772
7 H :pz -0.0000 0.0316 0.0486 -0.0578 -0.0401 1.0835 6.2111
8 H :dxx -0.0000 0.0016 0.0034 -0.0066 -0.0074 -0.0194 -0.0070
9 H :dyy -0.0000 0.0016 0.0034 -0.0066 -0.0074 -0.0194 -0.0070
10 H :dzz -0.0000 -0.0060 -0.0099 0.0093 0.0078 0.0202 -0.0057
11 H :dxx 0.0002 0.0106 0.0169 -0.0211 -0.0189 0.0938 0.3992
12 H :dyy 0.0002 0.0106 0.0169 -0.0211 -0.0189 0.0938 0.3992
13 H :dzz 0.0002 0.0181 0.0285 -0.0216 -0.0203 0.1121 0.5659
14 H :fxxz -0.0001 -0.0072 -0.0114 0.0102 0.0089 -0.0803 0.0297
15 H :fyyz -0.0001 -0.0072 -0.0114 0.0102 0.0089 -0.0803 0.0297
16 H :fzzz -0.0001 -0.0094 -0.0150 0.0141 0.0128 -0.0700 0.0141
17 Cl :s 1.0000 -0.0003 0.0003 -0.0008 -0.0007 0.0027 -0.0030
18 Cl :s 0.0001 -1.0106 0.0445 -0.0284 -0.0172 0.0535 -0.0637
19 Cl :s -0.0002 -0.0442 -0.0142 0.9167 -0.3825 0.3762 -0.2742
20 Cl :s -0.0014 -0.1159 -0.1826 0.0207 -0.0550 -2.5450 1.2533
21 Cl :s -0.0021 -0.1260 -0.1605 0.1359 -0.0004 -11.2501 -40.0637
22 Cl :s -0.0002 0.0159 0.0241 -0.1598 -0.0712 16.0956 -1.0097
23 Cl :pz -0.0068 -0.0008 0.9506 -0.0102 0.0133 0.0808 0.0630
24 Cl :pz -0.0224 -0.1307 -0.1355 -0.6316 -1.0123 0.2232 -0.0762
25 Cl :pz 0.0148 0.1298 0.1452 0.0973 0.0307 -0.1217 3.6344
26 Cl :pz 0.0127 0.1140 0.1244 0.2922 0.3812 7.5686 11.2257
27 Cl :pz 0.0051 0.0314 0.0325 0.1296 0.1192 -1.7218 3.0984
28 Cl :dxx -0.0001 0.0067 0.0028 -0.0165 -0.0251 -0.0123 0.0110
29 Cl :dyy -0.0001 0.0067 0.0028 -0.0165 -0.0251 -0.0123 0.0110
30 Cl :dzz -0.0002 0.0095 0.0098 0.0422 0.0505 -0.0952 0.1018
31 Cl :dxx 0.0004 -0.0245 -0.0427 0.0584 0.0609 -0.1367 0.8428
32 Cl :dyy 0.0004 -0.0245 -0.0427 0.0584 0.0609 -0.1367 0.8428
33 Cl :dzz -0.0001 -0.0605 -0.1046 0.0477 -0.0023 -0.3894 -0.7871
34 Cl :dxx 0.0001 -0.0051 -0.0118 0.0164 -0.0191 -2.0431 -1.5190
35 Cl :dyy 0.0001 -0.0051 -0.0118 0.0164 -0.0191 -2.0431 -1.5190
36 Cl :dzz -0.0001 -0.0112 -0.0202 0.0397 0.0129 -2.4709 -3.4869
37 Cl :fxxz -0.0005 0.0019 0.0063 -0.0103 -0.0079 -0.0700 -0.0051
38 Cl :fyyz -0.0005 0.0019 0.0063 -0.0103 -0.0079 -0.0700 -0.0051
39 Cl :fzzz -0.0005 0.0029 0.0083 -0.0215 -0.0164 -0.0321 0.0518
40 Cl :fxxz -0.0002 0.0015 0.0045 -0.0215 -0.0305 -0.5267 0.0775
41 Cl :fyyz -0.0002 0.0015 0.0045 -0.0215 -0.0305 -0.5267 0.0775
42 Cl :fzzz -0.0001 0.0022 0.0053 -0.0254 -0.0324 -0.4478 0.3043
44 Cl :g500 -0.0000 0.0042 0.0051 -0.0096 -0.0129 -0.0189 0.0180
45 Cl :g500 -0.0001 0.0057 0.0083 -0.0045 -0.0030 -0.0355 0.0692
47 Cl :g500 -0.0001 0.0057 0.0083 -0.0045 -0.0030 -0.0355 0.0692
48 Cl :g500 -0.0000 0.0038 0.0060 0.0022 0.0047 -0.0332 0.0563
Orbital 8 9 10 11 12 13 14
1 H :s -0.3052 0.0000 -0.1022 -0.9452 -0.5365 0.9591 0.8841
2 H :s 6.1507 -0.0000 3.8694 17.7753 4.9645 17.6954 -3.3860
3 H :s 18.3525 -0.0000 0.7286 119.7256 -26.7061 56.5824 25.6913
4 H :s -6.4515 0.0000 -8.3245 0.7199 1.9173 -5.1940 7.3173
5 H :pz -0.2341 0.0000 -0.3316 -0.2803 0.2461 -0.2379 0.6994
6 H :pz 2.4604 -0.0000 2.4544 2.4052 2.7677 5.8831 -3.8258
7 H :pz 3.6113 -0.0000 -0.9875 15.3290 3.2780 11.5049 6.9383
8 H :dxx 0.0021 0.0017 -0.0464 -0.0450 0.0457 -0.0138 0.0636
9 H :dyy 0.0021 -0.0017 -0.0464 -0.0450 0.0457 -0.0138 0.0636
10 H :dzz 0.0278 -0.0000 0.0469 0.0129 -0.1331 0.1008 -0.0077
11 H :dxx 0.4108 0.0542 -0.0415 1.3548 -0.7731 1.1167 0.5401
12 H :dyy 0.4108 -0.0542 -0.0415 1.3548 -0.7731 1.1167 0.5401
13 H :dzz 0.6688 -0.0000 -0.0620 0.9273 0.2445 1.8948 0.8198
14 H :fxxz -0.0843 0.0083 -0.1990 -0.1550 0.2348 -0.1024 0.3653
15 H :fyyz -0.0843 -0.0083 -0.1990 -0.1550 0.2348 -0.1024 0.3653
16 H :fzzz -0.0876 0.0000 -0.1716 -0.1483 0.1434 -0.1016 0.3482
17 Cl :s 0.0115 0.0000 0.0066 -0.0123 -0.0027 0.0177 -0.0205
18 Cl :s 0.1949 0.0000 0.1047 -0.2290 -0.0390 0.3236 -0.4304
19 Cl :s 0.3153 0.0000 -0.0375 -0.6470 -0.1294 1.3409 -1.6467
20 Cl :s -5.9751 -0.0000 -8.5349 14.2910 -10.1907 -12.6954 21.7132
21 Cl :s -23.7545 0.0000 -2.0440-128.1328 26.5327 -61.5978 -41.5413
22 Cl :s 26.9597 -0.0000 30.4295 0.1014 -8.4139 31.3068 -36.0405
23 Cl :pz -0.1061 0.0000 0.2160 0.4346 0.1150 -0.2539 -0.4063
24 Cl :pz -0.4873 0.0000 0.9062 1.9481 0.6878 -0.6123 -1.2085
25 Cl :pz 2.4439 0.0000 -1.0000 -1.6795 14.1606 8.3854 2.4731
26 Cl :pz 7.9446 -0.0000 10.2255 63.7579 -47.4475 20.9441 -6.0273
27 Cl :pz -1.4377 -0.0000 -3.6682 2.5722 1.1130 -0.4298 4.1211
28 Cl :dxx -0.0354 -0.0779 -0.0858 0.2902 -0.0961 -0.1829 0.0613
29 Cl :dyy -0.0354 0.0779 -0.0858 0.2902 -0.0961 -0.1829 0.0613
30 Cl :dzz -0.2546 -0.0000 -0.1650 -0.2818 0.5113 -0.1146 0.6968
31 Cl :dxx -0.4178 -0.0780 -0.7852 2.4659 -0.0500 -0.1736 2.8400
32 Cl :dyy -0.4178 0.0780 -0.7852 2.4659 -0.0500 -0.1736 2.8400
33 Cl :dzz -0.9014 0.0000 -1.1992 1.0105 -4.0789 -2.3818 3.3821
34 Cl :dxx -3.9409 -0.4877 -3.8741 -4.3087 1.6886 -7.2003 5.0348
35 Cl :dyy -3.9409 0.4877 -3.8741 -4.3087 1.6886 -7.2003 5.0348
36 Cl :dzz -5.2181 0.0000 -3.4212 -12.3925 6.8027 -10.2378 3.0998
37 Cl :fxxz -0.0341 0.0141 -0.1650 -0.1830 0.2136 -0.0831 0.2619
38 Cl :fyyz -0.0341 -0.0141 -0.1650 -0.1830 0.2136 -0.0831 0.2619
39 Cl :fzzz -0.0170 0.0000 -0.0786 0.0061 0.3168 -0.0665 0.0440
40 Cl :fxxz -0.1445 0.0303 -1.1422 -2.6392 3.8511 0.0019 1.8670
41 Cl :fyyz -0.1445 -0.0303 -1.1422 -2.6392 3.8511 0.0019 1.8670
42 Cl :fzzz -0.0304 0.0000 -1.0598 -1.7211 3.3180 0.3143 1.7882
43 Cl :g500 -0.0149 0.0080 -0.0384 0.0870 -0.0195 -0.0534 0.0534
44 Cl :g500 -0.0298 -0.0000 -0.0769 0.1740 -0.0389 -0.1068 0.1067
45 Cl :g500 -0.0618 -0.0020 -0.0906 0.0190 0.3151 -0.0769 0.1735
46 Cl :g500 -0.0149 -0.0080 -0.0384 0.0870 -0.0195 -0.0534 0.0534
47 Cl :g500 -0.0618 0.0020 -0.0906 0.0190 0.3151 -0.0769 0.1735
48 Cl :g500 -0.0430 -0.0000 -0.0676 -0.1269 0.3787 -0.0001 0.1627
Orbital 15
8 H :dxx -0.0107
9 H :dyy 0.0107
11 H :dxx -0.3481
12 H :dyy 0.3481
14 H :fxxz -0.0379
15 H :fyyz 0.0379
28 Cl :dxx -0.4047
29 Cl :dyy 0.4047
31 Cl :dxx 0.9340
32 Cl :dyy -0.9340
34 Cl :dxx 0.5027
35 Cl :dyy -0.5027
37 Cl :fxxz -0.0471
38 Cl :fyyz 0.0471
40 Cl :fxxz -0.3335
41 Cl :fyyz 0.3335
43 Cl :g500 -0.1405
45 Cl :g500 -0.0893
46 Cl :g500 0.1405
47 Cl :g500 0.0893
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0076 -0.0295 -0.4515 -0.1797 -0.4086 -1.2982 0.2415
2 H :px -0.0028 0.0268 2.3868 -0.2829 5.1966 7.5392 1.7997
3 H :px 0.0030 -0.0164 0.3579 -0.6299 12.0405 3.1300 2.1856
4 H :dxz 0.0037 -0.0050 0.0200 -0.0422 0.1438 0.0838 0.1327
5 H :dxz 0.0021 0.0008 0.3207 -0.3488 1.7246 1.0941 1.3178
6 H :fxxx 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
7 H :fxyy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
8 H :fxzz 0.0019 -0.0052 -0.1589 -0.0670 -0.0960 -0.4693 0.1456
9 Cl :px 0.9595 0.0042 -0.8030 0.1516 -0.1505 -2.0360 -0.3955
10 Cl :px -0.1370 -0.9989 -3.2322 0.5630 -0.6373 -6.2804 -1.2899
11 Cl :px 0.0638 0.0001 3.7435 0.0032 -2.3440 10.3094 -0.1058
12 Cl :px 0.0735 0.0261 -9.5621 1.8073 -12.5549 -29.4943 -7.0315
13 Cl :px 0.0303 0.0075 2.9707 -0.2769 -0.2213 3.7404 0.5797
14 Cl :dxz -0.0130 0.0247 0.0777 0.2013 0.1137 0.0690 0.8165
15 Cl :dxz 0.0517 -0.0457 0.4710 -0.8894 3.0775 2.0311 1.2460
16 Cl :dxz -0.0005 0.0111 0.1585 0.8271 4.9039 1.3732 -0.4957
17 Cl :fxxx -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
18 Cl :fxyy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
19 Cl :fxzz -0.0034 -0.0001 -0.0340 0.0763 -0.2081 -0.1136 -0.2198
20 Cl :fxxx -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
21 Cl :fxyy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
22 Cl :fxzz -0.0010 -0.0046 1.0198 -0.1691 -0.4180 2.9058 0.6277
23 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
24 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
25 Cl :g500 -0.0048 0.0056 0.0273 0.0354 -0.0091 0.0408 0.1686
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.8967 0.1257 -0.3460 0.6515
2 H :px -0.0000 8.7048 -0.2842 -2.8361 7.5691
3 H :px 0.0000 11.5113 0.0119 -4.6904 5.3536
4 H :dxz -0.0000 0.1378 0.0332 -0.2249 0.3701
5 H :dxz 0.0000 1.2992 0.0441 -4.2672 1.8520
6 H :fxxx 0.0013 -0.3181 0.0293 -0.0698 0.2027
7 H :fxyy -0.0038 -0.3181 0.0293 -0.0698 0.2027
8 H :fxzz 0.0000 -0.3669 0.0448 -0.3757 0.1633
9 Cl :px -0.0000 0.5934 0.9281 0.5179 0.7712
10 Cl :px -0.0000 2.0161 4.4007 1.7731 2.5229
11 Cl :px 0.0000 -3.7692 -11.3466 3.3537 -7.8852
12 Cl :px 0.0000 -14.7286 30.7728 9.3647 -6.2540
13 Cl :px 0.0000 -0.6265 -2.6805 -0.5213 -0.7276
14 Cl :dxz -0.0000 0.0187 0.0536 0.3813 -0.3686
15 Cl :dxz 0.0000 4.4887 -0.0661 -4.8900 7.0619
16 Cl :dxz 0.0000 4.7372 -0.0483 -0.8829 1.1991
17 Cl :fxxx 0.0207 0.0832 -0.1728 -0.1882 0.1290
18 Cl :fxyy -0.0622 0.0832 -0.1728 -0.1882 0.1290
19 Cl :fxzz -0.0000 -0.4261 -0.1794 0.1874 -0.6864
20 Cl :fxxx -0.2166 0.8650 -4.1756 -0.8298 0.3099
21 Cl :fxyy 0.6498 0.8650 -4.1756 -0.8298 0.3099
22 Cl :fxzz -0.0000 -1.6220 -4.1559 -1.2565 -1.1417
23 Cl :g500 0.0019 -0.1652 0.0098 0.3064 -0.2015
24 Cl :g500 -0.0058 -0.1652 0.0098 0.3064 -0.2015
25 Cl :g500 -0.0000 0.0781 0.0091 0.3488 0.1149
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0076 -0.0295 -0.4515 -0.1797 -0.4086 -1.2982 0.2415
2 H :py -0.0028 0.0268 2.3868 -0.2829 5.1966 7.5392 1.7997
3 H :py 0.0030 -0.0164 0.3579 -0.6299 12.0405 3.1300 2.1856
4 H :dyz 0.0037 -0.0050 0.0200 -0.0422 0.1438 0.0838 0.1327
5 H :dyz 0.0021 0.0008 0.3207 -0.3488 1.7246 1.0941 1.3178
6 H :fxxy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
7 H :fyyy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
8 H :fyzz 0.0019 -0.0052 -0.1589 -0.0670 -0.0960 -0.4693 0.1456
9 Cl :py 0.9595 0.0042 -0.8030 0.1516 -0.1505 -2.0360 -0.3955
10 Cl :py -0.1370 -0.9989 -3.2322 0.5630 -0.6373 -6.2804 -1.2899
11 Cl :py 0.0638 0.0001 3.7435 0.0032 -2.3440 10.3094 -0.1058
12 Cl :py 0.0735 0.0261 -9.5621 1.8073 -12.5549 -29.4943 -7.0315
13 Cl :py 0.0303 0.0075 2.9707 -0.2769 -0.2213 3.7404 0.5797
14 Cl :dyz -0.0130 0.0247 0.0777 0.2013 0.1137 0.0690 0.8165
15 Cl :dyz 0.0517 -0.0457 0.4710 -0.8894 3.0775 2.0311 1.2460
16 Cl :dyz -0.0005 0.0111 0.1585 0.8271 4.9039 1.3732 -0.4957
17 Cl :fxxy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
18 Cl :fyyy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
19 Cl :fyzz -0.0034 -0.0001 -0.0340 0.0763 -0.2081 -0.1136 -0.2198
20 Cl :fxxy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
21 Cl :fyyy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
22 Cl :fyzz -0.0010 -0.0046 1.0198 -0.1691 -0.4180 2.9058 0.6277
23 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
24 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
25 Cl :g500 -0.0048 0.0056 0.0273 0.0354 -0.0091 0.0408 0.1686
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.8967 0.1257 -0.3460 0.6515
2 H :py 0.0000 8.7048 -0.2842 -2.8361 7.5691
3 H :py 0.0000 11.5113 0.0119 -4.6904 5.3536
4 H :dyz 0.0000 0.1378 0.0332 -0.2249 0.3701
5 H :dyz 0.0000 1.2992 0.0441 -4.2672 1.8520
6 H :fxxy -0.0038 -0.3181 0.0293 -0.0698 0.2027
7 H :fyyy 0.0013 -0.3181 0.0293 -0.0698 0.2027
8 H :fyzz -0.0000 -0.3669 0.0448 -0.3757 0.1633
9 Cl :py 0.0000 0.5934 0.9281 0.5179 0.7712
10 Cl :py 0.0000 2.0161 4.4007 1.7731 2.5229
11 Cl :py -0.0000 -3.7692 -11.3466 3.3537 -7.8852
12 Cl :py -0.0000 -14.7286 30.7728 9.3647 -6.2540
13 Cl :py -0.0000 -0.6265 -2.6805 -0.5213 -0.7276
14 Cl :dyz -0.0000 0.0187 0.0536 0.3813 -0.3686
15 Cl :dyz 0.0000 4.4887 -0.0661 -4.8900 7.0619
16 Cl :dyz 0.0000 4.7372 -0.0483 -0.8829 1.1991
17 Cl :fxxy -0.0622 0.0832 -0.1728 -0.1882 0.1290
18 Cl :fyyy 0.0207 0.0832 -0.1728 -0.1882 0.1290
19 Cl :fyzz -0.0000 -0.4261 -0.1794 0.1874 -0.6864
20 Cl :fxxy 0.6498 0.8650 -4.1756 -0.8298 0.3099
21 Cl :fyyy -0.2166 0.8650 -4.1756 -0.8298 0.3099
22 Cl :fyzz -0.0000 -1.6220 -4.1559 -1.2565 -1.1417
23 Cl :g500 -0.0058 -0.1652 0.0098 0.3064 -0.2015
24 Cl :g500 0.0019 -0.1652 0.0098 0.3064 -0.2015
25 Cl :g500 -0.0000 0.0781 0.0091 0.3488 0.1149
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0034 -0.0213 -0.0058 0.1210 0.0000 0.0529 -0.0688
2 H :dxy -0.1083 -0.6962 0.8238 4.2821 0.0000 0.2515 -0.6561
3 H :fxyz -0.0166 -0.0758 0.0475 0.4813 0.0000 0.0754 0.0776
4 Cl :dxy 0.1559 -0.8094 -0.3960 -0.4174 0.0000 -0.4009 -0.0008
5 Cl :dxy 0.1560 1.8681 0.2723 -2.3750 -0.0000 -2.6668 -0.0243
6 Cl :dxy 0.9753 1.0054 0.3165 -0.3140 0.0000 -0.6182 -0.0015
7 Cl :fxyz -0.0282 -0.0942 0.0395 0.7169 0.0000 0.1887 0.8488
8 Cl :fxyz -0.0605 -0.6670 1.3438 1.7292 0.0000 0.0342 -0.8308
9 Cl :g500 -0.0159 -0.2811 -0.1160 0.0005 -0.2887 0.4562 -0.0238
10 Cl :g500 -0.0159 -0.2811 -0.1160 0.0005 0.2887 0.4562 -0.0238
11 Cl :g500 0.0040 -0.1786 -0.2441 -0.4044 0.0000 0.2512 0.6073
Orbital 8 9 10
1 H :dxy 0.3362 -0.2156 -0.0927
2 H :dxy 4.0382 2.7384 0.3450
3 H :fxyz 0.4747 1.8062 0.1064
4 Cl :dxy -0.1102 0.0657 -7.4861
5 Cl :dxy -2.4265 -5.2676 26.0096
6 Cl :dxy -0.1591 -0.1037 -0.3654
7 Cl :fxyz 1.8268 0.8994 0.0514
8 Cl :fxyz 1.1629 0.7146 0.1221
9 Cl :g500 0.1007 0.3683 -2.6750
10 Cl :g500 0.1007 0.3683 -2.6750
11 Cl :g500 -1.1628 0.2652 -2.7047
Total CPU time used in SIRIUS : 1.44 seconds
Total wall time used in SIRIUS : 0.39 seconds
Date and time (Linux) : Wed Jan 22 19:00:00 2020
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -458.4741810329734335
Iter. 1: Coupled cluster CC2 energy : -458.4741535539990309
Iter. 2: Coupled cluster CC2 energy : -458.4753407627055708
Iter. 3: Coupled cluster CC2 energy : -458.4754173863124720
Iter. 4: Coupled cluster CC2 energy : -458.4753656504939840
Iter. 5: Coupled cluster CC2 energy : -458.4753679903985812
Iter. 6: Coupled cluster CC2 energy : -458.4753691589036748
Iter. 7: Coupled cluster CC2 energy : -458.4753690297575304
Iter. 8: Coupled cluster CC2 energy : -458.4753689906496561
Iter. 9: Coupled cluster CC2 energy : -458.4753689951251090
CC2 energy converged to within 0.10D-07 is -458.475368995125
Final 2-norm of the CC vector function: 1.78840114D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.1010735644
Total MP2 energy: -458.4741810330
Total CC2 energy: -458.4753689951
+--------------------------------------------+
! 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.285
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5296925853 14.4136684530
2 0.5602478293 15.2451189368
3 0.5710677098 15.5395428607
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.945676409780845
@@ 1 2 -457.915121165790140
@@ 1 3 -457.904301285346321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6484 %
Double Excitation Contribution : 2.3516 %
||T1||/||T2|| : 6.4439
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 | | -0.692401 |
| 3 3 | 1 2 | 285 | | 0.692401 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047502 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0192 %
Double Excitation Contribution : 3.9808 %
||T1||/||T2|| : 4.9113
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 | | 0.906081 |
| 1 1 | 3 5 | 175 | | -0.196934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.042094 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.059724 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.040879 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.059724 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.040879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6575 %
Double Excitation Contribution : 3.3425 %
||T1||/||T2|| : 5.3775
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 | | 0.300504 |
| 1 1 | 2 5 | 174 | | -0.284834 |
| 2 2 | 1 2 | 239 | | 0.623963 |
| 3 3 | 1 2 | 285 | | 0.623963 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.045645 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.070826 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.045645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036565
--------------------------
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.285
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4967241883 13.5165527346
2 0.5179210631 14.0933490377
3 0.5323481881 14.4859310807
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.978644806811360
@@ 1 2 -457.957447932051764
@@ 1 3 -457.943020806993218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4106 %
Double Excitation Contribution (+/-): 0.2399 % / 0.3495 %
||T1||/||T2|| : 12.9873
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 | | 0.660785 |
| 3 3 | 1 2 | 285 | | 0.660785 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2367 %
Double Excitation Contribution (+/-): 0.1899 % / 0.5734 %
||T1||/||T2|| : 11.4018
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 | | 0.689367 |
| 3 3 | 1 2 | 285 | | -0.689367 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3648 %
Double Excitation Contribution (+/-): 0.1728 % / 0.4625 %
||T1||/||T2|| : 12.5068
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 | | 0.410458 |
| 1 1 | 3 5 | 175 | | -0.273467 |
| 2 2 | 2 2 | 240 | | 0.588611 |
| 3 3 | 2 2 | 286 | | 0.588611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.004247 |
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.005234 |
| 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.003714 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.003567 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.003823 |
| 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.003689 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.006930 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.007900 |
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.004016 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.005444 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.003598 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005527 |
| 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.003276 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.004804 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.006173 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.004731 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.005636 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005799 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004420 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004199 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004204 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.004876 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008370 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.012955 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003878 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.009235 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.005468 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.008096 |
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.003254 |
| 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.003215 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.008735 |
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003257 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.003834 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.004367 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.003423 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.003267 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003318 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.003974 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.003747 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005168 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003247 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.004082 |
| 2 1 2 1 | 5 7 2 5 | 243 179 | (+) 29582 | 0.003306 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.006173 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.004731 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.005636 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005799 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004420 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004199 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004204 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.004876 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008370 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.012955 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003878 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.009235 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.005468 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.008096 |
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.003254 |
| 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.003215 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.008735 |
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003257 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.003834 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.004367 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.003423 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.003267 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003318 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.003974 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.003747 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005168 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003247 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.004082 |
| 3 1 3 1 | 5 7 2 5 | 289 179 | (+) 41795 | 0.003306 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.008711 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004450 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.005797 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004005 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006327 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004195 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004005 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006327 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005408 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003371 |
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003468 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.003695 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005408 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003371 |
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003468 |
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003310 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004195 |
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003310 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.003695 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.008711 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004450 |
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | -0.003216 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.003275 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004574 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004759 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.009415 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.003948 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003648 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.005527 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.003554 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005326 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.004872 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004204 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.009415 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.003948 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.005527 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.005326 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.004872 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.004537 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.004537 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.004766 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.007781 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004766 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.007781 |
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | -0.003216 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.003275 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004574 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004204 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.009415 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.003948 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.005527 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.005326 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.004872 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004759 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.009415 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.003948 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003648 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.005527 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.003554 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005326 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.004872 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.004537 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.004537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003188
*******************************************************************************
--------------------------
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 0.3820164579 10.3951966114
2 0.4632245357 12.6049808157
3 0.5398934288 14.6912475233
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.093352537189844
@@ 2 2 -458.012144459452486
@@ 2 3 -457.935475566333082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0249 %
Double Excitation Contribution : 2.9751 %
||T1||/||T2|| : 5.7107
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 | | 0.957798 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077140 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.035998 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2146 %
Double Excitation Contribution : 2.7854 %
||T1||/||T2|| : 5.9077
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 | | 0.910180 |
| 1 2 | 3 2 | 161 | | -0.272482 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.047638 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.050206 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.033379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3083 %
Double Excitation Contribution : 2.6917 %
||T1||/||T2|| : 6.0126
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 | | 0.335806 |
| 1 2 | 3 2 | 161 | | 0.855809 |
| 1 2 | 5 2 | 163 | | -0.258510 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.045315 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.034372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032813
*******************************************************************************
--------------------------
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 0.3699453553 10.0667252003
2 0.4379130935 11.9162214385
3 0.5176916670 14.0871068529
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.105423639805906
@@ 2 2 -458.037455901599117
@@ 2 3 -457.957677328130728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1576 %
Double Excitation Contribution (+/-): 0.2301 % / 0.6124 %
||T1||/||T2|| : 10.8491
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 | | 0.937246 |
| 1 2 | 3 2 | 161 | | -0.296888 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.028456 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020269 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2725 %
Double Excitation Contribution (+/-): 0.1850 % / 0.5425 %
||T1||/||T2|| : 11.6816
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 | | -0.220284 |
| 1 2 | 2 2 | 160 | | 0.799391 |
| 1 2 | 3 2 | 161 | | -0.428610 |
| 1 2 | 5 2 | 163 | | 0.286965 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.017064 |
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019344 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1927 %
Double Excitation Contribution (+/-): 0.2135 % / 0.5938 %
||T1||/||T2|| : 11.0847
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 | | 0.549525 |
| 1 2 | 3 2 | 161 | | 0.740386 |
| 1 2 | 5 2 | 163 | | -0.230470 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019446 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.021847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017970
*******************************************************************************
--------------------------
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 0.3820164579 10.3951966114
2 0.4632245357 12.6049808157
3 0.5398934288 14.6912475233
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.093352537189844
@@ 3 2 -458.012144459452884
@@ 3 3 -457.935475566332229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0249 %
Double Excitation Contribution : 2.9751 %
||T1||/||T2|| : 5.7107
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 | | 0.957798 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077140 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.035998 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2146 %
Double Excitation Contribution : 2.7854 %
||T1||/||T2|| : 5.9077
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 | | 0.910180 |
| 1 3 | 3 2 | 183 | | -0.272482 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.047638 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059135 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.050206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.033379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3083 %
Double Excitation Contribution : 2.6917 %
||T1||/||T2|| : 6.0126
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 | | 0.335806 |
| 1 3 | 3 2 | 183 | | 0.855809 |
| 1 3 | 5 2 | 185 | | -0.258510 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.034372 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.045315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032813
*******************************************************************************
--------------------------
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 0.3699453553 10.0667252003
2 0.4379130935 11.9162214385
3 0.5176916670 14.0871068528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.105423639805849
@@ 3 2 -458.037455901598946
@@ 3 3 -457.957677328131922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1576 %
Double Excitation Contribution (+/-): 0.2301 % / 0.6124 %
||T1||/||T2|| : 10.8491
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 | | 0.937246 |
| 1 3 | 3 2 | 183 | | -0.296888 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.028456 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027197 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2725 %
Double Excitation Contribution (+/-): 0.1850 % / 0.5425 %
||T1||/||T2|| : 11.6816
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 | | -0.220284 |
| 1 3 | 2 2 | 182 | | 0.799391 |
| 1 3 | 3 2 | 183 | | -0.428610 |
| 1 3 | 5 2 | 185 | | 0.286965 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019344 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023746 |
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.017064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1927 %
Double Excitation Contribution (+/-): 0.2135 % / 0.5938 %
||T1||/||T2|| : 11.0847
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 | | 0.549525 |
| 1 3 | 3 2 | 183 | | 0.740386 |
| 1 3 | 5 2 | 185 | | -0.230470 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019446 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.021847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.017970
*******************************************************************************
--------------------------
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 0.5296924958 14.4136660169
2 0.5331927150 14.5089118266
3 0.5970670425 16.2470206931
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.945676499303715
@@ 4 2 -457.942176280095794
@@ 4 3 -457.878301952605398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1571 %
Double Excitation Contribution : 2.8429 %
||T1||/||T2|| : 5.8460
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 | | 0.690660 |
| 3 2 | 1 2 | 79 | | 0.690656 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050126 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044640 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044640 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.033722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2963 %
Double Excitation Contribution : 2.7037 %
||T1||/||T2|| : 5.9988
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 | | 0.688805 |
| 3 2 | 1 2 | 79 | | -0.688805 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041919 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041919 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041919 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197278
Printed all double excitations greater than 0.032886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6553 %
Double Excitation Contribution : 2.3447 %
||T1||/||T2|| : 6.4537
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 | | -0.689589 |
| 3 2 | 2 2 | 80 | | 0.689651 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007389 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007390 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009394 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008880 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009392 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.006643 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008879 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.006643 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.008651 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.022954 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.011573 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.009543 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.007328 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.022954 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.009543 |
| 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.007327 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.007800 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012283 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.018991 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.008394 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.013031 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.010333 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.018992 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013031 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.010331 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.022952 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.018987 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.009543 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013030 |
| 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.007327 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.010334 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.007800 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.008650 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012280 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.022951 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.018987 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.011572 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.008392 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.009543 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.013030 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.007327 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.010332 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.007576 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008900 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.012876 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.007098 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007029 |
| 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | 0.006630 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007032 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.007574 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.007574 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008898 |
| 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | 0.006629 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008898 |
| 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | -0.006629 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.007575 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008899 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.012876 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.007031 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.007098 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.012875 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.012874 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | 0.006629 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.007030 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.007098 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.007098 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011180 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011578 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.007004 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.009559 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.007426 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.006918 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.008690 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.015202 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011424 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009542 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013012 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.006923 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011337 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011877 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.006249 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011576 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.007426 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.007083 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021313 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.009690 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.012508 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013013 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007017 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.007788 |
| 3 1 2 1 | 13 1 1 5 | 68 173 | 75081 | 0.006442 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.007917 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.006820 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011877 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.006248 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011579 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.007426 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.007083 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011877 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.009859 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006208 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.006249 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012809 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009864 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013012 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009913 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009909 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008371 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013012 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.007083 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.007083 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011179 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011577 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007003 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.009557 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.007426 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.009688 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.012506 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013012 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007017 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.006916 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.008689 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009911 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009908 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008371 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013012 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013012 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011337 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012808 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.007788 |
| 3 3 2 3 | 23 8 1 1 | 78 269 | 89203 | -0.006441 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.007917 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.006922 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011876 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.009858 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006208 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.006249 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009863 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013012 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021312 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.015199 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011423 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009541 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.006819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.006125
*******************************************************************************
--------------------------
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 0.5179215499 14.0933622839
2 0.5343799472 14.5412180568
3 0.5688133844 15.4781995454
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.957447445262687
@@ 4 2 -457.940989047944242
@@ 4 3 -457.906555610773637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2367 %
Double Excitation Contribution (+/-): 0.1899 % / 0.5734 %
||T1||/||T2|| : 11.4019
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 | | 0.689367 |
| 3 2 | 1 2 | 79 | | 0.689365 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019289 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1236 %
Double Excitation Contribution (+/-): 0.2024 % / 0.6740 %
||T1||/||T2|| : 10.6350
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 | | -0.696288 |
| 3 2 | 1 2 | 79 | | 0.696294 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024009 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4536 %
Double Excitation Contribution (+/-): 0.1239 % / 0.4225 %
||T1||/||T2|| : 13.4911
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 | | 0.686428 |
| 3 2 | 2 2 | 80 | | 0.686478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003756 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003757 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004632 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004347 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004631 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003135 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004346 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003134 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004488 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006274 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.002976 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.003849 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004196 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.010616 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.004563 |
| 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.003491 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004923 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003373 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003823 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003103 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004029 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.007948 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.005999 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.004410 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004195 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.010615 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004028 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.007947 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.004562 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.005999 |
| 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.003491 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.004411 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004488 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006273 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004922 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.002976 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003372 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.003848 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003823 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003102 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | (-) 28263 | -0.003227 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004446 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003106 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004197 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003107 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.004098 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004675 |
| 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | 0.003180 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.004888 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.004097 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004727 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004676 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.006181 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003355 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.003517 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004196 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006308 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.006181 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | (-) 41691 | 0.003226 |
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004076 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.003904 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | 0.003179 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003354 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003567 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004445 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | -0.003025 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.003517 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005303 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.003989 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003268 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005631 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.003317 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004631 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.003651 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003150 |
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.003231 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004132 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005884 |
| 4 1 1 1 | 8 43 2 4 | 19 172 | (+) 74885 | -0.003139 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005555 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004664 |
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003211 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004319 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004105 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010590 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.003416 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.005697 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004347 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003137 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003707 |
| 3 1 2 1 | 13 1 1 5 | 68 173 | (-) 75081 | -0.003102 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003061 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003815 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003283 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003826 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005585 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003632 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | -0.003451 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005226 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005819 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.004811 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003033 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003074 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006136 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004079 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.003499 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004778 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006376 |
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003392 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004603 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003929 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | -0.003358 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003827 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004106 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005302 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.003988 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003267 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005630 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.003316 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004631 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.003651 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.003415 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.005697 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004346 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003149 |
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.003231 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004132 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004602 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003929 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | -0.003358 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003391 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004318 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005584 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006136 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003137 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003707 |
| 3 3 2 3 | 23 8 1 1 | 78 269 | (-) 89203 | -0.003102 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003061 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003814 |
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003210 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | -0.003451 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005226 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005819 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.004810 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003033 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003074 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004777 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006375 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010589 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004078 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005883 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.003499 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003632 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005555 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (+) 89267 | 0.003138 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004664 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002957
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 : -458.4753689951251090
Iter. 1: Coupled cluster CCSD energy : -458.4842903617520165
Iter. 2: Coupled cluster CCSD energy : -458.4885590628607019
Iter. 3: Coupled cluster CCSD energy : -458.4884633940685035
Iter. 4: Coupled cluster CCSD energy : -458.4884357273854789
Iter. 5: Coupled cluster CCSD energy : -458.4884425357488453
Iter. 6: Coupled cluster CCSD energy : -458.4884418552508123
Iter. 7: Coupled cluster CCSD energy : -458.4884417953471143
Iter. 8: Coupled cluster CCSD energy : -458.4884418346869666
Iter. 9: Coupled cluster CCSD energy : -458.4884418253371905
CCSD energy converged to within 0.10D-07 is -458.488441825337
Final 2-norm of the CC vector function: 3.85620548D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.1010735644
Total RSTAR energy: -458.4753689951
Total CCSD energy: -458.4884418253
+--------------------------------------------+
! 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 0.5270651959 14.3421735493
2 0.5554193197 15.1137285061
3 0.5694303251 15.4949873568
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.961376629439769
@@ 1 2 -457.933022505631754
@@ 1 3 -457.919011500249553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8829 %
Double Excitation Contribution : 3.1171 %
||T1||/||T2|| : 5.5750
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 | | -0.689205 |
| 3 3 | 1 2 | 285 | | 0.689205 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.052311 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4786 %
Double Excitation Contribution : 5.5214 %
||T1||/||T2|| : 4.1366
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 | | 0.914397 |
| 1 1 | 3 5 | 175 | | -0.208786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.051292 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.057949 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.050558 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.057949 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.050558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.194400
Printed all double excitations greater than 0.046995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8301 %
Double Excitation Contribution : 4.1699 %
||T1||/||T2|| : 4.7939
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 | | 0.217682 |
| 1 1 | 2 5 | 174 | | -0.322109 |
| 2 2 | 1 2 | 239 | | 0.626744 |
| 3 3 | 1 2 | 285 | | 0.626744 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047843 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.069639 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040841
--------------------------
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 0.4954173067 13.4809906769
2 0.5160441320 14.0422751465
3 0.5287919665 14.3891613675
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.993024518637583
@@ 1 2 -457.972397693287689
@@ 1 3 -457.959649858839100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2885 %
Double Excitation Contribution (+/-): 0.2698 % / 0.4417 %
||T1||/||T2|| : 11.8132
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 | | 0.657232 |
| 3 3 | 1 2 | 285 | | 0.657232 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.030863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0772 %
Double Excitation Contribution (+/-): 0.1712 % / 0.7516 %
||T1||/||T2|| : 10.3617
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 | | 0.687205 |
| 3 3 | 1 2 | 285 | | -0.687205 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.038827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1370 %
Double Excitation Contribution (+/-): 0.1771 % / 0.6859 %
||T1||/||T2|| : 10.7178
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 | | 0.436940 |
| 1 1 | 3 5 | 175 | | -0.288383 |
| 2 2 | 2 2 | 240 | | 0.573283 |
| 3 3 | 2 2 | 286 | | 0.573283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.004819 |
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.005179 |
| 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.004663 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004610 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.003882 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.004735 |
| 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.004458 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.006843 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.009779 |
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.005413 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.005355 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004099 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.007212 |
| 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.004163 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.005707 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.005884 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.005401 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007149 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005418 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006158 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005403 |
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.003764 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006001 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008451 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.014091 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004130 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.012225 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.005493 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.009358 |
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.005730 |
| 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.003804 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.010411 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.005259 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.007841 |
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.003864 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.004152 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004916 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004826 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004186 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006012 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.004493 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.005884 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.005401 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007149 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005418 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006158 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005403 |
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.003764 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006001 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008451 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.014091 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004130 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.012225 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.005493 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.009358 |
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.005730 |
| 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.003804 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.010411 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.005259 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.007841 |
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.003864 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.004152 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004916 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004826 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004186 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006012 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.004493 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010458 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005020 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006357 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004863 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006692 |
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.003847 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004863 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006692 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005769 |
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.003908 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005769 |
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.003847 |
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.003908 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010458 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005020 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005438 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005798 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.011058 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005099 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005194 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007513 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.004059 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006633 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005567 |
| 1 2 2 1 | 1 5 2 5 | 159 97 | (-) 59936 | 0.004108 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.003764 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011058 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005099 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007513 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006633 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.005567 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004496 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.007171 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.003779 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004276 |
| 1 1 2 2 | 4 3 2 2 | 162 161 | (-) 60480 | -0.003803 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.007171 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004276 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | 0.003803 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.005118 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.007878 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.005118 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.007878 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005438 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.003764 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011058 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005099 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007513 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006633 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.005567 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005798 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.011058 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005099 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005194 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007513 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.004059 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006633 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005567 |
| 1 3 3 1 | 1 5 2 5 | 181 97 | (-) 88641 | 0.004108 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.007171 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | -0.003803 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004276 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004496 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.007171 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.003779 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004276 |
| 1 1 3 3 | 4 3 2 2 | 184 183 | (-) 89273 | 0.003803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.003716
*******************************************************************************
--------------------------
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 0.3812711932 10.3749169264
2 0.4607704362 12.5382013716
3 0.5364642590 14.5979350660
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.107170632134455
@@ 2 2 -458.027671389151635
@@ 2 3 -457.951977566356902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4223 %
Double Excitation Contribution : 3.5777 %
||T1||/||T2|| : 5.1915
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 | | 0.952120 |
| 1 2 | 3 2 | 161 | | -0.204510 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080229 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.041370 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.055903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4014 %
Double Excitation Contribution : 3.5986 %
||T1||/||T2|| : 5.1758
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 | | 0.899712 |
| 1 2 | 3 2 | 161 | | -0.280919 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046848 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.052189 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3414 %
Double Excitation Contribution : 3.6586 %
||T1||/||T2|| : 5.1316
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 | | 0.348758 |
| 1 2 | 3 2 | 161 | | 0.842101 |
| 1 2 | 5 2 | 163 | | -0.261225 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038255
*******************************************************************************
--------------------------
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 0.3688873577 10.0379356198
2 0.4356630071 11.8549934709
3 0.5154680390 14.0265988574
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.119554467665921
@@ 2 2 -458.052778818286015
@@ 2 3 -457.972973786330215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0301 %
Double Excitation Contribution (+/-): 0.2102 % / 0.7597 %
||T1||/||T2|| : 10.1047
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 | | 0.932334 |
| 1 2 | 3 2 | 161 | | -0.307317 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.029921 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1092 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7179 %
||T1||/||T2|| : 10.5481
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 | | -0.232516 |
| 1 2 | 2 2 | 160 | | 0.792120 |
| 1 2 | 3 2 | 161 | | -0.429482 |
| 1 2 | 5 2 | 163 | | 0.293400 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019562 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0175 %
Double Excitation Contribution (+/-): 0.2005 % / 0.7820 %
||T1||/||T2|| : 10.0389
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 | | 0.555364 |
| 1 2 | 3 2 | 161 | | 0.733034 |
| 1 2 | 5 2 | 163 | | -0.233178 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020101 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019824
*******************************************************************************
--------------------------
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 0.3812711932 10.3749169264
2 0.4607704362 12.5382013716
3 0.5364642590 14.5979350659
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.107170632136729
@@ 3 2 -458.027671389153170
@@ 3 3 -457.951977566360256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4223 %
Double Excitation Contribution : 3.5777 %
||T1||/||T2|| : 5.1915
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 | | 0.952120 |
| 1 3 | 3 2 | 183 | | -0.204510 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080229 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.041370 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.055903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4014 %
Double Excitation Contribution : 3.5986 %
||T1||/||T2|| : 5.1758
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 | | 0.899712 |
| 1 3 | 3 2 | 183 | | -0.280919 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046848 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062575 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.052189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3414 %
Double Excitation Contribution : 3.6586 %
||T1||/||T2|| : 5.1316
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 | | 0.348758 |
| 1 3 | 3 2 | 183 | | 0.842101 |
| 1 3 | 5 2 | 185 | | -0.261225 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038255
*******************************************************************************
--------------------------
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 0.3688873577 10.0379356197
2 0.4356630070 11.8549934708
3 0.5154680390 14.0265988573
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.119554467668308
@@ 3 2 -458.052778818290108
@@ 3 3 -457.972973786334080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0301 %
Double Excitation Contribution (+/-): 0.2102 % / 0.7597 %
||T1||/||T2|| : 10.1047
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 | | 0.932334 |
| 1 3 | 3 2 | 183 | | -0.307317 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.029921 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1092 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7179 %
||T1||/||T2|| : 10.5481
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 | | -0.232516 |
| 1 3 | 2 2 | 182 | | 0.792120 |
| 1 3 | 3 2 | 183 | | -0.429482 |
| 1 3 | 5 2 | 185 | | 0.293400 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019562 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0175 %
Double Excitation Contribution (+/-): 0.2005 % / 0.7820 %
||T1||/||T2|| : 10.0389
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 | | 0.555364 |
| 1 3 | 3 2 | 183 | | 0.733034 |
| 1 3 | 5 2 | 185 | | -0.233178 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020101 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019824
*******************************************************************************
--------------------------
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 0.5270651377 14.3421719650
2 0.5305831910 14.4379030670
3 0.5909051978 16.0793483691
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.961376687659651
@@ 4 2 -457.957858634288641
@@ 4 3 -457.897536627534237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2880 %
Double Excitation Contribution : 3.7120 %
||T1||/||T2|| : 5.0931
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 | | 0.687086 |
| 3 2 | 1 2 | 79 | | 0.687086 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056448 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.047853 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.047853 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4780 %
Double Excitation Contribution : 3.5220 %
||T1||/||T2|| : 5.2338
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 | | 0.684772 |
| 3 2 | 1 2 | 79 | | -0.684772 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.044882 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044882 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044882 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.044882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196446
Printed all double excitations greater than 0.037534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4292 %
Double Excitation Contribution : 3.5708 %
||T1||/||T2|| : 5.1967
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 | | -0.684295 |
| 3 2 | 2 2 | 80 | | 0.684301 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008322 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009884 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008322 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.007897 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009884 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.007897 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010321 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.027142 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.014712 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007858 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012464 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.008866 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027142 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012464 |
| 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.008866 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010540 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.016202 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025415 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012667 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.016625 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.011660 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025415 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.016625 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.011660 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027142 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025415 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012464 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.016625 |
| 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.008866 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.011660 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010540 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010321 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.016201 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.027142 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025415 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.014712 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012667 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007858 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012464 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.016625 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.008866 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.011660 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.010197 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012909 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.014961 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008391 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.010197 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.010197 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012909 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012909 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.010197 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012909 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.014961 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008391 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.014961 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.014961 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008391 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008391 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014009 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.009218 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019393 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.011900 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011277 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.011442 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009343 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017042 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011548 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009825 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018126 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012598 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.017182 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009317 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019393 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.011442 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009743 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028426 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.013501 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015084 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018126 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010510 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008339 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.017182 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009317 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019393 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.011442 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017182 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013134 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008157 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.009317 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013305 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009795 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018126 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009417 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008011 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008325 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018126 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009743 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014008 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.009218 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019393 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011900 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011277 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.011442 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.013501 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015084 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018126 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010510 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009343 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009417 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008011 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008325 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018126 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018126 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012598 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013305 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008339 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017181 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.013134 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008157 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.009317 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009795 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018126 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028426 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017042 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011548 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.007559
*******************************************************************************
--------------------------
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 0.5160444114 14.0422827486
2 0.5312569715 14.4562375660
3 0.5647435795 15.3674545231
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.972397413915644
@@ 4 2 -457.957184853825140
@@ 4 3 -457.923698245792934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0772 %
Double Excitation Contribution (+/-): 0.1712 % / 0.7516 %
||T1||/||T2|| : 10.3619
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 | | 0.687205 |
| 3 2 | 1 2 | 79 | | 0.687205 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021170 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9054 %
Double Excitation Contribution (+/-): 0.1866 % / 0.9080 %
||T1||/||T2|| : 9.5058
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 | | -0.695029 |
| 3 2 | 1 2 | 79 | | 0.695029 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027094 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2367 %
Double Excitation Contribution (+/-): 0.1239 % / 0.6394 %
||T1||/||T2|| : 11.4021
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 | | 0.684599 |
| 3 2 | 2 2 | 80 | | 0.684599 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003842 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003841 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004599 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005112 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004599 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003744 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005112 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003744 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003497 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005073 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006670 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003786 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004477 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.003846 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013461 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006264 |
| 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.004330 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005075 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003588 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003796 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003626 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004331 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.011719 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.008099 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005333 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.003846 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013461 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004331 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.011719 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006264 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.008099 |
| 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.004330 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005333 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003497 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005073 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006670 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005075 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003786 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003588 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004477 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003796 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003626 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004770 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004321 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.005821 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006918 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.005068 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.005821 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.003670 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005484 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006918 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.007576 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003585 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.004272 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004321 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006124 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.007576 |
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004363 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004137 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003585 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003609 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004770 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.004272 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006747 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004309 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004718 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003757 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.009909 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005956 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005575 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.005825 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004694 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006411 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005752 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.005006 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004557 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004525 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014175 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004520 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007038 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005800 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003598 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004349 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003772 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004117 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004573 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003721 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | -0.003517 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005172 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008821 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006613 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004070 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.004773 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006966 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004291 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004987 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009150 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004720 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003623 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004117 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004525 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006747 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004309 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004718 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003757 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009909 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005956 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005575 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.005825 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004520 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007038 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005800 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004694 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004720 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003623 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004557 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004573 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006966 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003598 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004349 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | -0.003517 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005172 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008821 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006613 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004070 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.004773 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004987 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009150 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014175 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004291 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006411 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003721 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005752 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.005006 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.003495
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 : -458.4884418253371905
Iter. 1: Coupled cluster CC3 energy : -458.4987208175506339
Iter. 2: Coupled cluster CC3 energy : -458.4990973471811913
Iter. 3: Coupled cluster CC3 energy : -458.4992484476128425
Iter. 4: Coupled cluster CC3 energy : -458.4992506664768257
Iter. 5: Coupled cluster CC3 energy : -458.4992463268237088
Iter. 6: Coupled cluster CC3 energy : -458.4992470676745029
Iter. 7: Coupled cluster CC3 energy : -458.4992471075040612
Iter. 8: Coupled cluster CC3 energy : -458.4992471070899569
CC3 energy converged to within 0.10D-07 is -458.499247107090
Final 2-norm of the CC vector function: 7.01842270D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.1010735644
Total RSTAR energy: -458.4884418253
Total CC3 energy: -458.4992471071
+--------------------------------------------+
! 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= 0.569430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5247852650 14.2801334742
2 0.5515493198 15.0084204510
3 0.5655965207 15.3906642320
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.974461842070411
@@ 1 2 -457.947697787320124
@@ 1 3 -457.933650586410351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2851 %
Double Excitation Contribution : 3.7149 %
||T1||/||T2|| : 5.0910
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 | | -0.687271 |
| 3 3 | 1 2 | 285 | | 0.687271 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059073 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8582 %
Double Excitation Contribution : 7.1418 %
||T1||/||T2|| : 3.6058
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 | | 0.912348 |
| 1 1 | 3 5 | 175 | | -0.204862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060097 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.071067 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.059170 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.071067 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.059170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192726
Printed all double excitations greater than 0.053448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8163 %
Double Excitation Contribution : 5.1837 %
||T1||/||T2|| : 4.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.314749 |
| 2 2 | 1 2 | 239 | | 0.630559 |
| 3 3 | 1 2 | 285 | | 0.630559 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.055340 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.085445 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.055340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.194747
Printed all double excitations greater than 0.045535
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= 0.565597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524787 14.280178
2 0.551551 15.008471
3 0.565597 15.390676
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -457.933650142488545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2851 %
Double Excitation Contribution : 3.7149 %
||T1||/||T2|| : 5.0910
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 | | -0.687271 |
| 3 3 | 1 2 | 285 | | 0.687271 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059073 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8582 %
Double Excitation Contribution : 7.1418 %
||T1||/||T2|| : 3.6058
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 | | 0.912345 |
| 1 1 | 3 5 | 175 | | -0.204862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060097 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.071067 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.059169 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.071067 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.059169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192726
Printed all double excitations greater than 0.053448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8162 %
Double Excitation Contribution : 5.1838 %
||T1||/||T2|| : 4.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 174 | | -0.314746 |
| 2 2 | 1 2 | 239 | | 0.630554 |
| 3 3 | 1 2 | 285 | | 0.630554 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.055340 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.085445 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.055340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.194747
Printed all double excitations greater than 0.045536
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= 0.551551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524807 14.280713
2 0.551576 15.009158
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.947670691122426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2888 %
Double Excitation Contribution : 3.7112 %
||T1||/||T2|| : 5.0937
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 | | -0.687285 |
| 3 3 | 1 2 | 285 | | 0.687285 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059026 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196254
Printed all double excitations greater than 0.038529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8683 %
Double Excitation Contribution : 7.1317 %
||T1||/||T2|| : 3.6086
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 | | 0.912405 |
| 1 1 | 3 5 | 175 | | -0.204849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060047 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070965 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.059120 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070965 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.059120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192736
Printed all double excitations greater than 0.053410
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524838 14.281582
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.974408613020898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2947 %
Double Excitation Contribution : 3.7053 %
||T1||/||T2|| : 5.0979
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 | | -0.687307 |
| 3 3 | 1 2 | 285 | | 0.687307 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058950 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038498
--------------------------
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= 0.528792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4945981804 13.4587011157
2 0.5143551618 13.9963159284
3 0.5278659513 14.3639632133
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.004648926717039
@@ 1 2 -457.984891945278832
@@ 1 3 -457.971381155748588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1496 %
Double Excitation Contribution (+/-): 0.3449 % / 0.5055 %
||T1||/||T2|| : 10.7977
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 | | 0.658195 |
| 3 3 | 1 2 | 285 | | 0.658195 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8757 %
Double Excitation Contribution (+/-): 0.2082 % / 0.9161 %
||T1||/||T2|| : 9.3777
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 | | 0.687431 |
| 3 3 | 1 2 | 285 | | -0.687431 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.045934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8973 %
Double Excitation Contribution (+/-): 0.2189 % / 0.8838 %
||T1||/||T2|| : 9.4703
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 | | 0.489322 |
| 1 1 | 3 5 | 175 | | -0.302983 |
| 2 2 | 2 2 | 240 | | 0.549614 |
| 3 3 | 2 2 | 286 | | 0.549614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.004565 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.005991 |
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.006374 |
| 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.005743 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005320 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004472 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005969 |
| 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.005297 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.008696 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012903 |
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.007216 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.006611 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004987 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008666 |
| 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.004781 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.006855 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.006939 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.006926 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007947 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005984 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006994 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005716 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006229 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.012056 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019244 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.005150 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.015963 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.007132 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.011447 |
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.006623 |
| 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.004361 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.012401 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.006477 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.008872 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.004699 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.005167 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004894 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004359 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006826 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.005164 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.006939 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.006926 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007947 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005984 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006994 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005716 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006229 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.012056 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019244 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.005150 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.015963 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.007132 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.011447 |
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.006623 |
| 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.004361 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.012401 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.006477 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.008872 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.004699 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.005167 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004894 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004359 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006826 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.005164 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.011094 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005090 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006465 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005656 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007454 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005656 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007454 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006017 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006017 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.011094 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005090 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005572 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006275 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.011469 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005103 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007266 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007571 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.004334 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006597 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005701 |
| 1 2 2 1 | 1 5 2 5 | 159 97 | (-) 59936 | 0.005031 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011469 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005103 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007571 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006597 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.005701 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.005508 |
| 1 1 2 2 | 3 1 2 2 | 161 159 | (-) 60317 | -0.004549 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.010160 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005187 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.005251 |
| 1 1 2 2 | 4 3 2 2 | 162 161 | (-) 60480 | -0.004945 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010160 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.005251 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | 0.004945 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.005091 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.008049 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.005091 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008049 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005572 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011469 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005103 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007571 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006597 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.005701 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006275 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.011469 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005103 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007266 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007571 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.004334 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006597 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005701 |
| 1 3 3 1 | 1 5 2 5 | 181 97 | (-) 88641 | 0.005031 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010160 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | -0.004945 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.005251 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.005508 |
| 1 1 3 3 | 3 1 2 2 | 183 181 | (-) 89088 | -0.004549 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.010160 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.005187 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.005251 |
| 1 1 3 3 | 4 3 2 2 | 184 183 | (-) 89273 | 0.004945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.004200
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= 0.527866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494598 13.458695
2 0.514355 13.996308
3 0.527866 14.363958
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -457.971381341053188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1496 %
Double Excitation Contribution (+/-): 0.3449 % / 0.5055 %
||T1||/||T2|| : 10.7977
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 | | 0.658195 |
| 3 3 | 1 2 | 285 | | 0.658195 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8757 %
Double Excitation Contribution (+/-): 0.2082 % / 0.9161 %
||T1||/||T2|| : 9.3777
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 | | 0.687431 |
| 3 3 | 1 2 | 285 | | -0.687431 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.045934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8973 %
Double Excitation Contribution (+/-): 0.2189 % / 0.8838 %
||T1||/||T2|| : 9.4703
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 | | 0.489321 |
| 1 1 | 3 5 | 175 | | -0.302983 |
| 2 2 | 2 2 | 240 | | 0.549615 |
| 3 3 | 2 2 | 286 | | 0.549615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.004565 |
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.005991 |
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.006374 |
| 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.005743 |
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005320 |
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004472 |
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005969 |
| 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.005297 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.008696 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012903 |
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.007216 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.006611 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004987 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008666 |
| 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.004781 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.006855 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.006939 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.006926 |
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007947 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005984 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006994 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005716 |
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006229 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.012056 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019244 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.005150 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.015963 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.007132 |
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.011446 |
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.006623 |
| 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.004361 |
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.012401 |
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.006477 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.008872 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.004699 |
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.005167 |
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004894 |
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004359 |
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006826 |
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.005164 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.006939 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.006926 |
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007947 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005984 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006994 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005716 |
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006229 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.012056 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019244 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.005150 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.015963 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.007132 |
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.011446 |
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.006623 |
| 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.004361 |
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.012401 |
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.006477 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.008872 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.004699 |
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.005167 |
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004894 |
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004359 |
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006826 |
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.005164 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.011094 |
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005090 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006465 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005656 |
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007454 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005656 |
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007454 |
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006017 |
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006017 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.011094 |
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005090 |
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005572 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006275 |
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.011469 |
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005103 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007266 |
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007571 |
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.004334 |
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006597 |
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005701 |
| 1 2 2 1 | 1 5 2 5 | 159 97 | (-) 59936 | 0.005031 |
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011469 |
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005103 |
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007571 |
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006597 |
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.005701 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.005508 |
| 1 1 2 2 | 3 1 2 2 | 161 159 | (-) 60317 | -0.004549 |
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.010160 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005187 |
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.005251 |
| 1 1 2 2 | 4 3 2 2 | 162 161 | (-) 60480 | -0.004945 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010160 |
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.005251 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | 0.004945 |
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.005091 |
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.008049 |
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.005091 |
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008049 |
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005572 |
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011469 |
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005103 |
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007571 |
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006597 |
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.005701 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006275 |
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.011469 |
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005103 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007266 |
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007571 |
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.004334 |
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006597 |
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005701 |
| 1 3 3 1 | 1 5 2 5 | 181 97 | (-) 88641 | 0.005031 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010160 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | -0.004945 |
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.005251 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.005508 |
| 1 1 3 3 | 3 1 2 2 | 183 181 | (-) 89088 | -0.004549 |
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.010160 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.005187 |
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.005251 |
| 1 1 3 3 | 4 3 2 2 | 184 183 | (-) 89273 | 0.004945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.004200
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= 0.514355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494595 13.458609
2 0.514368 13.996666
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.984879063974233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1496 %
Double Excitation Contribution (+/-): 0.3449 % / 0.5055 %
||T1||/||T2|| : 10.7977
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 | | 0.658195 |
| 3 3 | 1 2 | 285 | | 0.658195 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8766 %
Double Excitation Contribution (+/-): 0.2080 % / 0.9153 %
||T1||/||T2|| : 9.3819
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 | | 0.687436 |
| 3 3 | 1 2 | 285 | | -0.687436 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.045900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021198
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494619 13.459278
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.004627740323372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1512 %
Double Excitation Contribution (+/-): 0.3440 % / 0.5048 %
||T1||/||T2|| : 10.8077
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 | | 0.658204 |
| 3 3 | 1 2 | 285 | | 0.658204 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018427
*******************************************************************************
--------------------------
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= 0.536464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3786409063 10.3033431797
2 0.4585323339 12.4772995116
3 0.5345728070 14.5464660408
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.120606200760562
@@ 2 2 -458.040714773148579
@@ 2 3 -457.964674300040258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5989 %
Double Excitation Contribution : 4.4011 %
||T1||/||T2|| : 4.6607
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 | | 0.948473 |
| 1 2 | 3 2 | 161 | | -0.202146 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092743 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044397 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.041958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6823 %
Double Excitation Contribution : 4.3177 %
||T1||/||T2|| : 4.7075
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 | | 0.899473 |
| 1 2 | 3 2 | 161 | | -0.274877 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056717 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060623 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6675 %
Double Excitation Contribution : 4.3325 %
||T1||/||T2|| : 4.6991
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 | | 0.338769 |
| 1 2 | 3 2 | 161 | | 0.842432 |
| 1 2 | 5 2 | 163 | | -0.260557 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041629
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= 0.534573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378642 10.303366
2 0.458534 12.477332
3 0.534574 14.546499
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.964673085232221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5989 %
Double Excitation Contribution : 4.4011 %
||T1||/||T2|| : 4.6607
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 | | 0.948474 |
| 1 2 | 3 2 | 161 | | -0.202144 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092744 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044397 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.041958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6823 %
Double Excitation Contribution : 4.3177 %
||T1||/||T2|| : 4.7075
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 | | 0.899475 |
| 1 2 | 3 2 | 161 | | -0.274874 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056717 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060623 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6675 %
Double Excitation Contribution : 4.3325 %
||T1||/||T2|| : 4.6991
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 | | 0.338763 |
| 1 2 | 3 2 | 161 | | 0.842434 |
| 1 2 | 5 2 | 163 | | -0.260558 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041629
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= 0.458534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378725 10.305628
2 0.458620 12.479677
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.040627397910953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6253 %
Double Excitation Contribution : 4.3747 %
||T1||/||T2|| : 4.6753
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 | | 0.948621 |
| 1 2 | 3 2 | 161 | | -0.202126 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092300 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044330 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7030 %
Double Excitation Contribution : 4.2970 %
||T1||/||T2|| : 4.7193
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 | | 0.899608 |
| 1 2 | 3 2 | 161 | | -0.274860 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056386 |
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060362 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041458
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378809 10.307929
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.120437684494277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6504 %
Double Excitation Contribution : 4.3496 %
||T1||/||T2|| : 4.6894
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 | | 0.948756 |
| 1 2 | 3 2 | 161 | | -0.202122 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091877 |
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044265 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041711
*******************************************************************************
--------------------------
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= 0.515468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3670361554 9.9875618439
2 0.4344439941 11.8218224416
3 0.5139097145 13.9841946906
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.132210951675177
@@ 2 2 -458.064803112972299
@@ 2 3 -457.985337392584711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7968 %
Double Excitation Contribution (+/-): 0.2706 % / 0.9326 %
||T1||/||T2|| : 9.0616
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 | | 0.933225 |
| 1 2 | 3 2 | 161 | | -0.302257 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034854 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023739 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2150 % / 0.8602 %
||T1||/||T2|| : 9.5922
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 | | -0.222677 |
| 1 2 | 2 2 | 160 | | 0.798358 |
| 1 2 | 3 2 | 161 | | -0.425027 |
| 1 2 | 5 2 | 163 | | 0.289027 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023640 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7975 %
Double Excitation Contribution (+/-): 0.2544 % / 0.9481 %
||T1||/||T2|| : 9.0642
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 | | 0.546605 |
| 1 2 | 3 2 | 161 | | 0.738224 |
| 1 2 | 5 2 | 163 | | -0.235176 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024032 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021932
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= 0.513910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367035 9.987534
2 0.434444 11.821811
3 0.513909 13.984174
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.985338143810509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7968 %
Double Excitation Contribution (+/-): 0.2706 % / 0.9326 %
||T1||/||T2|| : 9.0616
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 | | 0.933227 |
| 1 2 | 3 2 | 161 | | -0.302253 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034855 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023739 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2150 % / 0.8602 %
||T1||/||T2|| : 9.5922
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 | | -0.222668 |
| 1 2 | 2 2 | 160 | | 0.798362 |
| 1 2 | 3 2 | 161 | | -0.425026 |
| 1 2 | 5 2 | 163 | | 0.289025 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023641 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7975 %
Double Excitation Contribution (+/-): 0.2544 % / 0.9481 %
||T1||/||T2|| : 9.0642
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 | | 0.546598 |
| 1 2 | 3 2 | 161 | | 0.738228 |
| 1 2 | 5 2 | 163 | | -0.235179 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024032 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021932
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= 0.434444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367105 9.989445
2 0.434516 11.823773
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.064731447103554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8044 %
Double Excitation Contribution (+/-): 0.2686 % / 0.9270 %
||T1||/||T2|| : 9.0906
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 | | 0.933284 |
| 1 2 | 3 2 | 161 | | -0.302221 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034672 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023552 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9300 %
Double Excitation Contribution (+/-): 0.2137 % / 0.8564 %
||T1||/||T2|| : 9.6153
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 | | -0.222658 |
| 1 2 | 2 2 | 160 | | 0.798432 |
| 1 2 | 3 2 | 161 | | -0.425000 |
| 1 2 | 5 2 | 163 | | 0.288987 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023525 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020689
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367164 9.991032
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.132083435387358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8103 %
Double Excitation Contribution (+/-): 0.2670 % / 0.9227 %
||T1||/||T2|| : 9.1136
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 | | 0.933321 |
| 1 2 | 3 2 | 161 | | -0.302220 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034530 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023406 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021814
*******************************************************************************
--------------------------
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= 0.536464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3786409063 10.3033431798
2 0.4585323339 12.4772995117
3 0.5345728071 14.5464660411
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.120606200759596
@@ 3 2 -458.040714773143009
@@ 3 3 -457.964674300029742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5989 %
Double Excitation Contribution : 4.4011 %
||T1||/||T2|| : 4.6607
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 | | 0.948473 |
| 1 3 | 3 2 | 183 | | -0.202146 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092743 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044397 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.041958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6823 %
Double Excitation Contribution : 4.3177 %
||T1||/||T2|| : 4.7075
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 | | 0.899473 |
| 1 3 | 3 2 | 183 | | -0.274877 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056717 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071690 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6675 %
Double Excitation Contribution : 4.3325 %
||T1||/||T2|| : 4.6991
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 | | 0.338769 |
| 1 3 | 3 2 | 183 | | 0.842432 |
| 1 3 | 5 2 | 185 | | -0.260557 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041629
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= 0.534573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378642 10.303366
2 0.458534 12.477332
3 0.534574 14.546499
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.964673085237223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5989 %
Double Excitation Contribution : 4.4011 %
||T1||/||T2|| : 4.6607
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 | | 0.948474 |
| 1 3 | 3 2 | 183 | | -0.202144 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092744 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044397 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.041958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6823 %
Double Excitation Contribution : 4.3177 %
||T1||/||T2|| : 4.7075
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 | | 0.899475 |
| 1 3 | 3 2 | 183 | | -0.274874 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056717 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071690 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6675 %
Double Excitation Contribution : 4.3325 %
||T1||/||T2|| : 4.6991
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 | | 0.338763 |
| 1 3 | 3 2 | 183 | | 0.842434 |
| 1 3 | 5 2 | 185 | | -0.260558 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041629
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= 0.458534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378725 10.305628
2 0.458620 12.479677
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.040627397909191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6253 %
Double Excitation Contribution : 4.3747 %
||T1||/||T2|| : 4.6753
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 | | 0.948621 |
| 1 3 | 3 2 | 183 | | -0.202126 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092300 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044330 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7030 %
Double Excitation Contribution : 4.2970 %
||T1||/||T2|| : 4.7193
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 | | 0.899608 |
| 1 3 | 3 2 | 183 | | -0.274860 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056386 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071400 |
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041458
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378809 10.307929
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.120437684492742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6504 %
Double Excitation Contribution : 4.3496 %
||T1||/||T2|| : 4.6894
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 | | 0.948756 |
| 1 3 | 3 2 | 183 | | -0.202122 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091877 |
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044265 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041711
*******************************************************************************
--------------------------
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= 0.515468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3670361554 9.9875618441
2 0.4344439941 11.8218224416
3 0.5139097145 13.9841946906
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.132210951670572
@@ 3 2 -458.064803112972641
@@ 3 3 -457.985337392586416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7968 %
Double Excitation Contribution (+/-): 0.2706 % / 0.9326 %
||T1||/||T2|| : 9.0616
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 | | 0.933225 |
| 1 3 | 3 2 | 183 | | -0.302257 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034854 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033523 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2150 % / 0.8602 %
||T1||/||T2|| : 9.5922
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 | | -0.222677 |
| 1 3 | 2 2 | 182 | | 0.798358 |
| 1 3 | 3 2 | 183 | | -0.425027 |
| 1 3 | 5 2 | 185 | | 0.289027 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023640 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7975 %
Double Excitation Contribution (+/-): 0.2544 % / 0.9481 %
||T1||/||T2|| : 9.0642
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 | | 0.546605 |
| 1 3 | 3 2 | 183 | | 0.738224 |
| 1 3 | 5 2 | 185 | | -0.235176 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024032 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021932
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= 0.513910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367035 9.987534
2 0.434444 11.821811
3 0.513909 13.984174
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.985338143811816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7968 %
Double Excitation Contribution (+/-): 0.2706 % / 0.9326 %
||T1||/||T2|| : 9.0616
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 | | 0.933227 |
| 1 3 | 3 2 | 183 | | -0.302253 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034855 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033523 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9248 %
Double Excitation Contribution (+/-): 0.2150 % / 0.8602 %
||T1||/||T2|| : 9.5922
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 | | -0.222668 |
| 1 3 | 2 2 | 182 | | 0.798362 |
| 1 3 | 3 2 | 183 | | -0.425026 |
| 1 3 | 5 2 | 185 | | 0.289025 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023641 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7975 %
Double Excitation Contribution (+/-): 0.2544 % / 0.9481 %
||T1||/||T2|| : 9.0642
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 | | 0.546598 |
| 1 3 | 3 2 | 183 | | 0.738228 |
| 1 3 | 5 2 | 185 | | -0.235179 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024032 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021932
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= 0.434444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367105 9.989445
2 0.434516 11.823773
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.064731447095824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8044 %
Double Excitation Contribution (+/-): 0.2686 % / 0.9270 %
||T1||/||T2|| : 9.0906
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 | | 0.933284 |
| 1 3 | 3 2 | 183 | | -0.302221 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034672 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033302 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9300 %
Double Excitation Contribution (+/-): 0.2137 % / 0.8564 %
||T1||/||T2|| : 9.6153
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 | | -0.222658 |
| 1 3 | 2 2 | 182 | | 0.798432 |
| 1 3 | 3 2 | 183 | | -0.425000 |
| 1 3 | 5 2 | 185 | | 0.288987 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023525 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020689
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367164 9.991032
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.132083435382640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8103 %
Double Excitation Contribution (+/-): 0.2670 % / 0.9227 %
||T1||/||T2|| : 9.1136
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 | | 0.933321 |
| 1 3 | 3 2 | 183 | | -0.302220 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034530 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033132 |
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021814
*******************************************************************************
--------------------------
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= 0.590905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5247603664 14.2794559477
2 0.5283157655 14.3762032778
3 0.5898875021 16.0516554605
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.974486740712223
@@ 4 2 -457.970931341639755
@@ 4 3 -457.909359604980750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5270 %
Double Excitation Contribution : 4.4730 %
||T1||/||T2|| : 4.6213
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 | | 0.684560 |
| 3 2 | 1 2 | 79 | | 0.684560 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062318 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055486 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055486 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7027 %
Double Excitation Contribution : 4.2973 %
||T1||/||T2|| : 4.7192
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 | | 0.682416 |
| 3 2 | 1 2 | 79 | | -0.682416 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.052645 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052645 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052645 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.052645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9194 %
Double Excitation Contribution : 4.0806 %
||T1||/||T2|| : 4.8483
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 | | -0.682950 |
| 3 2 | 2 2 | 80 | | 0.682950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008739 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010167 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008739 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.008247 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010167 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.008247 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011171 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028975 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015561 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008158 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012863 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.009326 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028975 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012863 |
| 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.009326 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011937 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.018216 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027706 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013641 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.017421 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.012233 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027706 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.017421 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.012233 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028975 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027706 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012863 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.017421 |
| 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.009326 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.012233 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011937 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011171 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.018216 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028975 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027706 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015561 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013641 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008158 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012863 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.017421 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.009326 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.012233 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011934 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014501 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016154 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008697 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011934 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011934 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014501 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014501 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011934 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014501 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016154 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008697 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016154 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016154 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008697 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008697 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.016258 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.010124 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021293 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.012852 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012395 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.012059 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010111 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018546 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012274 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.010322 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018771 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013216 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018378 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009734 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021293 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.012059 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008575 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009889 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032084 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014430 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016075 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018771 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010803 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008678 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018378 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009734 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021293 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.012059 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008575 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018378 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014034 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008519 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.009734 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015996 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010738 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018771 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010229 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008355 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008630 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018771 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008575 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008575 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009889 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.016258 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.010124 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021293 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012852 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012395 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.012059 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014430 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016075 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018771 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010803 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010111 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010229 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008355 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008630 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018771 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018771 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013216 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015996 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008678 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018378 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014034 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008519 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.009734 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010738 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018771 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032084 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018546 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012274 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.010322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.008080
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= 0.589888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524761 14.279477
2 0.528316 14.376220
3 0.589888 16.051677
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 -457.909358796356116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5270 %
Double Excitation Contribution : 4.4730 %
||T1||/||T2|| : 4.6213
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 | | 0.684560 |
| 3 2 | 1 2 | 79 | | 0.684560 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062318 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055486 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055486 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195476
Printed all double excitations greater than 0.042299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7027 %
Double Excitation Contribution : 4.2973 %
||T1||/||T2|| : 4.7192
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 | | 0.682416 |
| 3 2 | 1 2 | 79 | | -0.682416 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.052645 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052645 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052645 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.052645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9194 %
Double Excitation Contribution : 4.0806 %
||T1||/||T2|| : 4.8483
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 | | -0.682950 |
| 3 2 | 2 2 | 80 | | 0.682950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008739 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010167 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008739 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.008247 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010167 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.008247 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011171 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028975 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015561 |
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008158 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012863 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.009326 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028975 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012863 |
| 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.009326 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011937 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.018216 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027706 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013641 |
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.017421 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.012233 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027706 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.017421 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.012233 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028975 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027706 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012863 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.017421 |
| 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.009326 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.012233 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011937 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011171 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.018216 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028975 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027706 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015561 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013641 |
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008158 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012863 |
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.017421 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.009326 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.012233 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011934 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014501 |
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016154 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008697 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011934 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011934 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014501 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014501 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011934 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014501 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016154 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008697 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016154 |
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016154 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008697 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008697 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.016258 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.010124 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021293 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.012852 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012395 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.012059 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010111 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018546 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012274 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.010322 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018771 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013216 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018378 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009734 |
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021293 |
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.012059 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008575 |
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009889 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032084 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014430 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016075 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018771 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010803 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008678 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018378 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009734 |
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021293 |
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.012059 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008575 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018378 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014034 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008519 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.009734 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015996 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010738 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018771 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010229 |
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008355 |
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008630 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018771 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008575 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008575 |
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009889 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.016258 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.010124 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021293 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012852 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012395 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.012059 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014430 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016075 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018771 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010803 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010111 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010229 |
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008355 |
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008630 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018771 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018771 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013216 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015996 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008678 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018378 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014034 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008519 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.009734 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010738 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018771 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032084 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018546 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012274 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.010322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.008080
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= 0.528316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524833 14.281428
2 0.528379 14.377919
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.970868300007851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5452 %
Double Excitation Contribution : 4.4548 %
||T1||/||T2|| : 4.6312
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 | | 0.684627 |
| 3 2 | 1 2 | 79 | | 0.684627 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062160 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055290 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055290 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7203 %
Double Excitation Contribution : 4.2797 %
||T1||/||T2|| : 4.7293
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 | | 0.682482 |
| 3 2 | 1 2 | 79 | | -0.682482 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.052453 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052453 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052453 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.052453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041375
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524835 14.281497
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.974411728937810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5452 %
Double Excitation Contribution : 4.4548 %
||T1||/||T2|| : 4.6312
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 | | 0.684627 |
| 3 2 | 1 2 | 79 | | 0.684627 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062160 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055290 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055290 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042213
*******************************************************************************
--------------------------
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= 0.564744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5143228706 13.9954372409
2 0.5293044639 14.4031071321
3 0.5645323969 15.3617079504
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.984924236452514
@@ 4 2 -457.969942643156571
@@ 4 3 -457.934714710211551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8730 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9183 %
||T1||/||T2|| : 9.3663
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 | | 0.687422 |
| 3 2 | 1 2 | 79 | | 0.687422 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025061 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6627 %
Double Excitation Contribution (+/-): 0.2317 % / 1.1056 %
||T1||/||T2|| : 8.5893
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 | | -0.694429 |
| 3 2 | 1 2 | 79 | | 0.694429 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030252 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1220 %
Double Excitation Contribution (+/-): 0.1444 % / 0.7336 %
||T1||/||T2|| : 10.6250
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 | | 0.685438 |
| 3 2 | 2 2 | 80 | | 0.685438 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003927 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003927 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004801 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005261 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004801 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003929 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005261 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003929 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005513 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.007123 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004011 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004653 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004054 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014395 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006496 |
| 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.004549 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005618 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003939 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.004058 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003792 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004674 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.012831 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.008493 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005608 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004054 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014395 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004674 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.012831 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006496 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.008493 |
| 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.004549 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005608 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005513 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.007123 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005618 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004011 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003939 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004653 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.004058 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003792 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005036 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004607 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006909 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007844 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.006079 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006909 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004485 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006404 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007844 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008261 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003769 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.004446 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004607 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006830 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008261 |
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004622 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004480 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003769 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003842 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005036 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.004446 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007809 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004886 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005199 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004145 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010944 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006467 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006107 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.006173 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005091 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006991 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006128 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.005255 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004802 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.005169 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016129 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004924 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007565 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006059 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003797 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004524 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003937 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004735 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005569 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003952 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.004029 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005540 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009511 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007071 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004262 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005014 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008156 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004732 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005420 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009512 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005109 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004735 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003952 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.005169 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007809 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004886 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005199 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004145 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010944 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006467 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006107 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.006173 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004924 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007565 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006059 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005091 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005109 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004802 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005569 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008156 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003797 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004524 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005540 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009511 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007071 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004262 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005014 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005420 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009512 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016129 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004732 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006991 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.004029 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006128 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.005255 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.003748
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= 0.564532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514323 13.995435
2 0.529304 14.403105
3 0.564532 15.361709
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -457.934714680437992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8730 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9183 %
||T1||/||T2|| : 9.3663
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 | | 0.687422 |
| 3 2 | 1 2 | 79 | | 0.687422 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025061 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6627 %
Double Excitation Contribution (+/-): 0.2317 % / 1.1056 %
||T1||/||T2|| : 8.5893
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 | | -0.694429 |
| 3 2 | 1 2 | 79 | | 0.694429 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030252 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1220 %
Double Excitation Contribution (+/-): 0.1444 % / 0.7336 %
||T1||/||T2|| : 10.6250
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 | | 0.685438 |
| 3 2 | 2 2 | 80 | | 0.685438 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003927 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003927 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004801 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005261 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004801 |
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003929 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005261 |
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003929 |
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005513 |
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.007123 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004011 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004653 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004054 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014395 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006496 |
| 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.004549 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005618 |
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003939 |
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.004058 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003792 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004674 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.012831 |
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.008493 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005608 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004054 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014395 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004674 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.012831 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006496 |
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.008493 |
| 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.004549 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005608 |
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005513 |
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.007123 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005618 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004011 |
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003939 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004653 |
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.004058 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003792 |
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005036 |
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004607 |
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006909 |
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007844 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.006079 |
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006909 |
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004485 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006404 |
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007844 |
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008261 |
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003769 |
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.004446 |
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004607 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006830 |
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008261 |
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004622 |
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004480 |
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003769 |
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003842 |
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005036 |
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.004446 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007809 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004886 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005199 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004145 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010944 |
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006467 |
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006107 |
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.006173 |
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005091 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006991 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006128 |
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.005255 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004802 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.005169 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016129 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004924 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007565 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006059 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003797 |
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004524 |
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003937 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004735 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005569 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003952 |
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.004029 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005540 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009511 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007071 |
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004262 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005014 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008156 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004732 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005420 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009512 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005109 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004735 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003952 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.005169 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007809 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004886 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005199 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004145 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010944 |
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006467 |
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006107 |
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.006173 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004924 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007565 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006059 |
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005091 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005109 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004802 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005569 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008156 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003797 |
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004524 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005540 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009511 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007071 |
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004262 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005014 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005420 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009512 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016129 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004732 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006991 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.004029 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006128 |
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.005255 |
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.003748
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= 0.529304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514355 13.996309
2 0.529342 14.404122
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.969905341685660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8754 %
Double Excitation Contribution (+/-): 0.2082 % / 0.9163 %
||T1||/||T2|| : 9.3768
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 | | 0.687434 |
| 3 2 | 1 2 | 79 | | 0.687434 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025011 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6658 %
Double Excitation Contribution (+/-): 0.2311 % / 1.1031 %
||T1||/||T2|| : 8.5994
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 | | -0.694441 |
| 3 2 | 1 2 | 79 | | 0.694441 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030206 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023102
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514351 13.996189
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.984896592986900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8754 %
Double Excitation Contribution (+/-): 0.2082 % / 0.9163 %
||T1||/||T2|| : 9.3768
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 | | 0.687434 |
| 3 2 | 1 2 | 79 | | 0.687434 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025011 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021209
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.1010735644
Total MP2 energy: -458.4741810330
Total CC2 energy: -458.4753689951
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5296926 | 14.41367 | 116254.084 | 97.65 |
| ^1A1 | 2 | 0.5602478 | 15.24512 | 122960.185 | 96.02 |
| ^1A1 | 3 | 0.5710677 | 15.53954 | 125334.874 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4967242 | 13.51655 | 109018.357 | 99.41 |
| ^3A1 | 2 | 0.5179211 | 14.09335 | 113670.533 | 99.24 |
| ^3A1 | 3 | 0.5323482 | 14.48593 | 116836.921 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3820165 | 10.39520 | 83842.921 | 97.02 |
| ^1B1 | 2 | 0.4632245 | 12.60498 | 101666.033 | 97.21 |
| ^1B1 | 3 | 0.5398934 | 14.69125 | 118492.910 | 97.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3699454 | 10.06673 | 81193.620 | 99.16 |
| ^3B1 | 2 | 0.4379131 | 11.91622 | 96110.814 | 99.27 |
| ^3B1 | 3 | 0.5176917 | 14.08711 | 113620.187 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3820165 | 10.39520 | 83842.921 | 97.02 |
| ^1B2 | 2 | 0.4632245 | 12.60498 | 101666.033 | 97.21 |
| ^1B2 | 3 | 0.5398934 | 14.69125 | 118492.910 | 97.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3699454 | 10.06673 | 81193.620 | 99.16 |
| ^3B2 | 2 | 0.4379131 | 11.91622 | 96110.814 | 99.27 |
| ^3B2 | 3 | 0.5176917 | 14.08711 | 113620.187 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5296925 | 14.41367 | 116254.064 | 97.16 |
| ^1A2 | 2 | 0.5331927 | 14.50891 | 117022.273 | 97.30 |
| ^1A2 | 3 | 0.5970670 | 16.24702 | 131041.068 | 97.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5179215 | 14.09336 | 113670.640 | 99.24 |
| ^3A2 | 2 | 0.5343799 | 14.54122 | 117282.841 | 99.12 |
| ^3A2 | 3 | 0.5688134 | 15.47820 | 124840.107 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.9456764098
2 ^1A1 -457.9151211658
3 ^1A1 -457.9043012853
1 ^3A1 -457.9786448068
2 ^3A1 -457.9574479321
3 ^3A1 -457.9430208070
1 ^1B1 -458.0933525372
2 ^1B1 -458.0121444595
3 ^1B1 -457.9354755663
1 ^3B1 -458.1054236398
2 ^3B1 -458.0374559016
3 ^3B1 -457.9576773281
1 ^1B2 -458.0933525372
2 ^1B2 -458.0121444595
3 ^1B2 -457.9354755663
1 ^3B2 -458.1054236398
2 ^3B2 -458.0374559016
3 ^3B2 -457.9576773281
1 ^1A2 -457.9456764993
2 ^1A2 -457.9421762801
3 ^1A2 -457.8783019526
1 ^3A2 -457.9574474453
2 ^3A2 -457.9409890479
3 ^3A2 -457.9065556108
Total SCF energy: -458.1010735644
Total RSTAR energy: -458.4753689951
Total CCSD energy: -458.4884418253
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5270652 | 14.34217 | 115677.439 | 96.88 |
| ^1A1 | 2 | 0.5554193 | 15.11373 | 121900.449 | 94.48 |
| ^1A1 | 3 | 0.5694303 | 15.49499 | 124975.510 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4954173 | 13.48099 | 108731.530 | 99.29 |
| ^3A1 | 2 | 0.5160441 | 14.04228 | 113258.595 | 99.08 |
| ^3A1 | 3 | 0.5287920 | 14.38916 | 116056.421 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3812712 | 10.37492 | 83679.354 | 96.42 |
| ^1B1 | 2 | 0.4607704 | 12.53820 | 101127.421 | 96.40 |
| ^1B1 | 3 | 0.5364643 | 14.59794 | 117740.294 | 96.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3688874 | 10.03794 | 80961.416 | 99.03 |
| ^3B1 | 2 | 0.4356630 | 11.85499 | 95616.977 | 99.11 |
| ^3B1 | 3 | 0.5154680 | 14.02660 | 113132.157 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3812712 | 10.37492 | 83679.354 | 96.42 |
| ^1B2 | 2 | 0.4607704 | 12.53820 | 101127.421 | 96.40 |
| ^1B2 | 3 | 0.5364643 | 14.59794 | 117740.294 | 96.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3688874 | 10.03794 | 80961.416 | 99.03 |
| ^3B2 | 2 | 0.4356630 | 11.85499 | 95616.977 | 99.11 |
| ^3B2 | 3 | 0.5154680 | 14.02660 | 113132.157 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5270651 | 14.34217 | 115677.426 | 96.29 |
| ^1A2 | 2 | 0.5305832 | 14.43790 | 116449.549 | 96.48 |
| ^1A2 | 3 | 0.5909052 | 16.07935 | 129688.699 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5160444 | 14.04228 | 113258.656 | 99.08 |
| ^3A2 | 2 | 0.5312570 | 14.45624 | 116597.427 | 98.91 |
| ^3A2 | 3 | 0.5647436 | 15.36745 | 123946.888 | 99.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.9613766294
2 ^1A1 -457.9330225056
3 ^1A1 -457.9190115002
1 ^3A1 -457.9930245186
2 ^3A1 -457.9723976933
3 ^3A1 -457.9596498588
1 ^1B1 -458.1071706321
2 ^1B1 -458.0276713892
3 ^1B1 -457.9519775664
1 ^3B1 -458.1195544677
2 ^3B1 -458.0527788183
3 ^3B1 -457.9729737863
1 ^1B2 -458.1071706321
2 ^1B2 -458.0276713892
3 ^1B2 -457.9519775664
1 ^3B2 -458.1195544677
2 ^3B2 -458.0527788183
3 ^3B2 -457.9729737863
1 ^1A2 -457.9613766877
2 ^1A2 -457.9578586343
3 ^1A2 -457.8975366275
1 ^3A2 -457.9723974139
2 ^3A2 -457.9571848538
3 ^3A2 -457.9236982458
Total SCF energy: -458.1010735644
Total RSTAR energy: -458.4884418253
Total CC3 energy: -458.4992471071
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5248385 | 14.28158 | 115188.734 | 96.29 |
| ^1A1 | 2 | 0.5515764 | 15.00916 | 121057.029 | 92.87 |
| ^1A1 | 3 | 0.5655970 | 15.39068 | 124134.184 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4946194 | 13.45928 | 108556.402 | 99.15 |
| ^3A1 | 2 | 0.5143680 | 13.99667 | 112890.736 | 98.88 |
| ^3A1 | 3 | 0.5278658 | 14.36396 | 115853.143 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3788094 | 10.30793 | 83139.058 | 95.65 |
| ^1B1 | 2 | 0.4586197 | 12.47968 | 100655.391 | 95.70 |
| ^1B1 | 3 | 0.5345740 | 14.54650 | 117325.435 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3671637 | 9.99103 | 80583.111 | 98.81 |
| ^3B1 | 2 | 0.4345157 | 11.82377 | 95365.163 | 98.93 |
| ^3B1 | 3 | 0.5139090 | 13.98417 | 112789.979 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3788094 | 10.30793 | 83139.058 | 95.65 |
| ^1B2 | 2 | 0.4586197 | 12.47968 | 100655.391 | 95.70 |
| ^1B2 | 3 | 0.5345740 | 14.54650 | 117325.435 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3671637 | 9.99103 | 80583.111 | 98.81 |
| ^3B2 | 2 | 0.4345157 | 11.82377 | 95365.163 | 98.93 |
| ^3B2 | 3 | 0.5139090 | 13.98417 | 112789.979 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5248354 | 14.28150 | 115188.050 | 95.55 |
| ^1A2 | 2 | 0.5283788 | 14.37792 | 115965.743 | 95.72 |
| ^1A2 | 3 | 0.5898883 | 16.05168 | 129465.518 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5143505 | 13.99619 | 112886.888 | 98.88 |
| ^3A2 | 2 | 0.5293418 | 14.40412 | 116177.088 | 98.67 |
| ^3A2 | 3 | 0.5645324 | 15.36171 | 123900.545 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.9744086130
2 ^1A1 -457.9476706911
3 ^1A1 -457.9336501425
1 ^3A1 -458.0046277403
2 ^3A1 -457.9848790640
3 ^3A1 -457.9713813411
1 ^1B1 -458.1204376845
2 ^1B1 -458.0406273979
3 ^1B1 -457.9646730852
1 ^3B1 -458.1320834354
2 ^3B1 -458.0647314471
3 ^3B1 -457.9853381438
1 ^1B2 -458.1204376845
2 ^1B2 -458.0406273979
3 ^1B2 -457.9646730852
1 ^3B2 -458.1320834354
2 ^3B2 -458.0647314471
3 ^3B2 -457.9853381438
1 ^1A2 -457.9744117289
2 ^1A2 -457.9708683000
3 ^1A2 -457.9093587964
1 ^3A2 -457.9848965930
2 ^3A2 -457.9699053417
3 ^3A2 -457.9347146804
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 40182.228 40199.744
Date and time (Linux) : Thu Jan 23 06:10:00 2020
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 9 minutes 46 seconds
Total wall time used in DALTON: 11 hours 10 minutes 1 second
Date and time (Linux) : Thu Jan 23 06:10:00 2020
Host name : nazare065.cluster
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