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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) : Sat Jan 18 07:26:54 2020
Host name : nazare106
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
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"
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
----------------------------
3 : 0.00000000 0.00000000 -0.28888916 Isotope 1
1 : 0.00000000 0.00000000 2.01111084 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 4.0000 120 105
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2888891589
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.305423 0.000000 1.000000 0.000000
IC 1.305423 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 387138.14 MHz ( 12.913538 cm-1)
@ Nuclear repulsion energy : 1.304347826087 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.14444336 2.90888470 9.70299492
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.35 seconds
Total CPU time used in HERMIT: 2.65 seconds
Total wall time used in HERMIT: 0.69 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: 4 1 1 0
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
-2.498994 -0.574880 -0.164311 -0.065815
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
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 4
@ 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 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 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 0.84 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -7.92309962956 7.49D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.942635
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.95467468261 1.45D-01 -3.16D-02 2 0 0 0
Virial theorem: -V/T = 1.967122
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.95725364402 2.88D-02 -2.58D-03 2 0 0 0
Virial theorem: -V/T = 1.970702
@ MULPOP Li 0.29; H -0.29;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.95746745839 6.73D-03 -2.14D-04 2 0 0 0
Virial theorem: -V/T = 1.971135
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 5 -7.95748913581 1.63D-03 -2.17D-05 2 0 0 0
Virial theorem: -V/T = 1.971178
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 6 -7.95749074829 3.00D-04 -1.61D-06 2 0 0 0
Virial theorem: -V/T = 1.971208
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 7 -7.95749079913 3.10D-05 -5.08D-08 2 0 0 0
Virial theorem: -V/T = 1.971218
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 8 -7.95749079948 2.88D-06 -3.51D-10 2 0 0 0
Virial theorem: -V/T = 1.971218
@ MULPOP Li 0.28; H -0.28;
-----------------------------------------------------------------------------
@ 9 -7.95749079949 4.31D-07 -2.82D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.957490799486 4.31D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.41941627 -0.31917371 0.00012082 0.05098137 0.05898593
0.14695146 0.17049786 0.18090798 0.20517908 0.35275798
0.38909353 0.43318367 0.46232114 0.50724207 0.51115061
0.67319920 0.79626979 0.86752091 0.97942494 1.00204187
1.11941168 1.23106967
2 B1 0.03115482 0.10400512 0.17750589 0.28547836 0.45847531
0.49295220 0.49342755 0.66428068 0.99535226 1.09691205
1.25151265 1.27106204 1.35706913 1.46839518 1.54404774
1.97483584 2.51914540 3.38347108 4.36124697 5.10724019
3 B2 0.03115482 0.10400512 0.17750589 0.28547836 0.45847531
0.49295220 0.49342755 0.66428068 0.99535226 1.09691205
1.25151265 1.27106204 1.35706913 1.46839518 1.54404774
1.97483584 2.51914540 3.38347108 4.36124697 5.10724019
4 A2 0.17049786 0.46232114 0.51115061 1.00204187 1.23106967
1.25035759 1.35618175 1.98505424 2.85222110 6.35748684
8.74489322
E(LUMO) : 0.00012082 au (symmetry 1)
- E(HOMO) : -0.31917371 au (symmetry 1)
------------------------------------------
gap : 0.31929452 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.309 0.388
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.957490799486
@ Nuclear repulsion: 1.304347826087
@ Electronic energy: -9.261838625573
@ Final gradient norm: 0.000000431434
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0002 -0.0145 0.0064 -0.0471 -0.0307 0.0513 -0.0000
2 Li :s 0.0097 0.2362 0.0762 -0.0284 0.0515 0.1235 -0.0000
3 Li :s 0.0010 0.0782 10.6368 -22.1349 -30.3527 31.9072 -0.0000
4 Li :s -0.0232 0.3702 -18.1124 42.6030 50.1998 -57.3831 0.0000
5 Li :s 0.0009 0.0137 2.5890 -4.7190 -4.7929 4.0285 -0.0000
6 Li :pz -0.0204 0.1019 -0.0383 -0.0038 -0.0349 0.0222 -0.0000
7 Li :pz -0.0185 0.1385 0.3354 1.8427 -2.1506 -2.4423 0.0000
8 Li :pz -0.0008 0.0528 0.1020 1.0701 -1.7900 -1.0644 0.0000
9 Li :pz 0.0001 0.0031 -0.5481 -1.1721 1.2052 0.6030 -0.0000
10 Li :dxx 0.0000 -0.0030 -0.0341 0.0023 0.0819 -0.1724 -0.4090
11 Li :dyy 0.0000 -0.0030 -0.0341 0.0023 0.0819 -0.1724 0.4090
12 Li :dzz -0.0079 0.0150 0.0453 0.3225 -0.2111 -0.1451 0.0000
13 Li :dxx -0.0010 -0.0192 0.1149 -0.2946 -0.1180 1.2776 1.8354
14 Li :dyy -0.0010 -0.0192 0.1149 -0.2946 -0.1180 1.2776 -1.8354
15 Li :dzz 0.0030 -0.0135 -0.0430 -0.7592 0.1238 -0.5127 -0.0000
16 Li :dxx 0.0034 -0.0335 1.9529 -4.7422 -5.4637 6.2443 -0.9094
17 Li :dyy 0.0034 -0.0335 1.9529 -4.7422 -5.4637 6.2443 0.9094
18 Li :dzz 0.0028 -0.0264 2.0741 -4.4168 -5.6866 7.5634 -0.0000
19 Li :fxxz 0.0008 0.0008 -0.0161 -0.0803 0.0819 0.1440 -0.0139
20 Li :fyyz 0.0008 0.0008 -0.0161 -0.0803 0.0819 0.1440 0.0139
21 Li :fzzz -0.0022 0.0071 0.0004 0.0031 -0.0104 -0.0172 0.0000
22 Li :fxxz 0.0014 -0.0040 -0.0424 -0.1934 0.2249 0.3574 0.0411
23 Li :fyyz 0.0014 -0.0040 -0.0424 -0.1934 0.2249 0.3574 -0.0411
24 Li :fzzz 0.0011 -0.0024 -0.0280 -0.1451 0.1612 0.3287 -0.0000
25 Li :g500 0.0003 0.0004 -0.0074 -0.0017 0.0132 -0.0604 -0.1396
26 Li :g500 0.0007 0.0007 -0.0149 -0.0033 0.0265 -0.1207 0.0000
27 Li :g500 -0.0001 0.0014 0.0024 0.0531 -0.0158 -0.0136 -0.1401
28 Li :g500 0.0003 0.0004 -0.0074 -0.0017 0.0132 -0.0604 0.1396
29 Li :g500 -0.0001 0.0014 0.0024 0.0531 -0.0158 -0.0136 0.1401
30 Li :g500 -0.0009 0.0023 0.0135 0.0708 -0.0480 0.0211 0.0000
31 H :s 0.0297 0.8337 -0.1199 0.0857 -0.1086 0.1523 -0.0000
32 H :s -0.0025 -0.0326 0.0133 0.0417 -0.0448 -0.0836 0.0000
33 H :s 0.0296 -0.1748 -0.2809 -1.4426 1.6233 2.5494 -0.0000
34 H :s -0.0065 0.0004 -0.2970 -0.8574 1.1742 -1.5568 0.0000
35 H :pz -0.0001 0.0032 0.0080 0.0108 -0.0223 0.0629 -0.0000
36 H :pz -0.0045 -0.0230 -0.0286 -0.0406 0.0850 -0.2437 0.0000
37 H :pz -0.0123 -0.0013 0.0938 0.4112 -0.4779 -0.5726 0.0000
41 H :dxx -0.0001 0.0018 0.0009 0.0109 -0.0097 -0.0295 0.0010
42 H :dyy -0.0001 0.0018 0.0009 0.0109 -0.0097 -0.0295 -0.0010
43 H :dzz 0.0012 0.0060 -0.0025 -0.0109 0.0109 0.0188 -0.0000
44 H :fxxz 0.0003 0.0019 0.0027 0.0039 -0.0081 0.0229 -0.0001
45 H :fyyz 0.0003 0.0019 0.0027 0.0039 -0.0081 0.0229 0.0001
46 H :fzzz 0.0001 0.0012 0.0031 0.0048 -0.0092 0.0221 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0673 -0.0177 -0.1833 0.0940 0.0161
2 Li :s 0.2888 0.0068 -0.2296 0.3465 0.2214
3 Li :s 58.2431 16.3096 -36.9248 -51.9564 -39.4161
4 Li :s -98.9595 -13.1989 63.4425 92.0260 65.3151
5 Li :s 6.5100 0.4610 -2.7619 -4.6802 -3.1012
6 Li :pz -0.0337 -0.1102 -0.1086 0.0100 0.0036
7 Li :pz 1.1056 5.8809 9.3287 -3.2851 -2.5604
8 Li :pz 0.2706 4.8919 -1.7496 1.5593 -0.9477
9 Li :pz -0.1472 -1.3036 0.0217 -0.2252 0.2640
10 Li :dxx 0.0310 -0.1621 -0.1162 0.0989 -0.5126
11 Li :dyy 0.0310 -0.1621 -0.1162 0.0989 -0.5126
12 Li :dzz -0.0401 0.6991 2.1384 -1.5526 0.3049
13 Li :dxx -0.3042 0.0251 -1.4459 0.0091 2.7488
14 Li :dyy -0.3042 0.0251 -1.4459 0.0091 2.7488
15 Li :dzz 0.9422 -1.1660 -3.8476 4.9055 -2.6925
16 Li :dxx 11.6768 1.3857 -8.1057 -11.0926 -8.6065
17 Li :dyy 11.6768 1.3857 -8.1057 -11.0926 -8.6065
18 Li :dzz 10.8393 3.2259 -10.2541 -10.9749 -7.4063
19 Li :fxxz -0.0687 -0.2023 -0.6310 0.2024 0.1201
20 Li :fyyz -0.0687 -0.2023 -0.6310 0.2024 0.1201
21 Li :fzzz 0.0215 -0.0091 0.1776 -0.0885 -0.0267
22 Li :fxxz -0.2098 -0.5658 -1.5824 0.5672 0.3269
23 Li :fyyz -0.2098 -0.5658 -1.5824 0.5672 0.3269
24 Li :fzzz -0.1835 -0.3131 -1.5991 0.5304 0.3509
25 Li :g500 0.0327 -0.0380 -0.0133 0.0251 -0.1941
26 Li :g500 0.0655 -0.0761 -0.0266 0.0503 -0.3883
27 Li :g500 -0.0109 0.0800 0.3092 -0.3798 -0.0072
28 Li :g500 0.0327 -0.0380 -0.0133 0.0251 -0.1941
29 Li :g500 -0.0109 0.0800 0.3092 -0.3798 -0.0072
30 Li :g500 -0.0277 0.1639 0.4489 -0.4552 0.1643
31 H :s -0.0034 -0.3210 0.2153 0.2183 -0.2267
32 H :s 0.0401 0.1393 0.3203 -0.1230 -0.0501
33 H :s -1.4145 -3.8182 -12.1137 4.4721 2.1753
34 H :s 0.9327 -7.8870 15.6941 -7.3653 0.2462
35 H :pz -0.0196 0.1149 -0.2276 0.0241 0.0453
36 H :pz 0.0718 -0.4219 0.8755 -0.0943 -0.1890
37 H :pz 0.3104 1.3418 2.5474 -0.9513 -0.5631
40 H :dzz 0.0011 0.0013 0.0107 -0.0006 -0.0032
41 H :dxx 0.0118 0.0207 0.1071 -0.0266 -0.0209
42 H :dyy 0.0118 0.0207 0.1071 -0.0266 -0.0209
43 H :dzz -0.0053 -0.0392 -0.0374 -0.0007 0.0202
44 H :fxxz -0.0072 0.0414 -0.0867 0.0122 0.0157
45 H :fyyz -0.0072 0.0414 -0.0867 0.0122 0.0157
46 H :fzzz -0.0064 0.0447 -0.0809 0.0079 0.0164
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0175 -0.0677 -0.0245 -0.1015 -0.0137 0.0387 0.0000
2 Li :px 0.1736 0.2852 -0.0056 -1.6178 -0.0695 0.2948 -0.0000
3 Li :px -0.5070 -2.1415 -0.2994 2.8151 0.1261 0.0538 -0.0000
4 Li :px 1.2508 1.3136 0.1182 -0.9684 -0.0363 -0.0207 0.0000
5 Li :dxz -0.0841 0.1031 -0.8062 -0.0696 1.5422 -1.0175 -0.0000
6 Li :dxz 0.3620 -0.4733 3.6455 0.4843 -7.0374 4.9972 -0.0000
7 Li :dxz -0.1793 0.3279 -1.7727 -0.0643 1.5231 -0.9864 0.0000
8 Li :fxxx -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 0.0823
9 Li :fxyy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 -0.2470
10 Li :fxzz -0.0125 -0.0331 -0.0237 0.1016 -0.1109 -0.1690 -0.0000
11 Li :fxxx 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 -0.2633
12 Li :fxyy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 0.7898
13 Li :fxzz 0.0277 0.0599 0.0870 -0.2405 0.5534 0.7220 0.0000
14 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 0.0067
15 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 -0.0200
16 Li :g500 -0.0288 0.0342 -0.2724 -0.0285 0.5590 -0.3297 -0.0000
17 H :px -0.0062 -0.0054 -0.0495 0.0312 -0.1451 -0.3112 -0.0000
18 H :px 0.0255 0.0136 0.1735 -0.1269 0.5392 1.1905 0.0000
19 H :px 0.0031 0.0060 -0.1031 -0.0100 -0.4146 -0.7345 0.0000
21 H :dxz -0.0020 -0.0040 -0.0011 0.0167 -0.0300 -0.0292 -0.0000
22 H :fxxx -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 -0.0004
23 H :fxyy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 0.0013
24 H :fxzz -0.0027 -0.0021 -0.0189 0.0129 -0.0503 -0.1157 -0.0000
Orbital 8 9 10
1 Li :px 0.3318 0.0359 0.0444
2 Li :px -0.1093 -0.2161 2.1152
3 Li :px 2.3506 0.0748 -0.0195
4 Li :px -0.6348 -0.0159 0.0052
5 Li :dxz -0.0636 3.0138 0.8006
6 Li :dxz 0.1603 -11.5994 -1.0972
7 Li :dxz 0.0046 1.4486 0.1648
8 Li :fxxx 0.1632 0.0126 -0.0025
9 Li :fxyy 0.1632 0.0126 -0.0025
10 Li :fxzz 0.2213 -0.1037 0.0672
11 Li :fxxx -0.4815 0.0051 -0.2590
12 Li :fxyy -0.4815 0.0051 -0.2590
13 Li :fxzz -0.5284 -0.0537 0.4552
14 Li :g500 -0.0303 1.0452 0.3103
15 Li :g500 -0.0303 1.0452 0.3103
16 Li :g500 -0.0140 1.0694 0.2452
17 H :px 0.0771 0.2343 -1.1377
18 H :px -0.2778 -0.8292 4.2373
19 H :px 0.0251 0.5967 -3.7779
20 H :dxz -0.0057 0.0011 -0.0109
21 H :dxz 0.0259 -0.0358 0.0576
22 H :fxxx 0.0281 0.0843 -0.4189
23 H :fxyy 0.0281 0.0843 -0.4189
24 H :fxzz 0.0306 0.0908 -0.4208
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0175 -0.0677 -0.0245 -0.1015 -0.0137 0.0387 0.0000
2 Li :py 0.1736 0.2852 -0.0056 -1.6178 -0.0695 0.2948 -0.0000
3 Li :py -0.5070 -2.1415 -0.2994 2.8151 0.1261 0.0538 -0.0000
4 Li :py 1.2508 1.3136 0.1182 -0.9684 -0.0363 -0.0207 0.0000
5 Li :dyz -0.0841 0.1031 -0.8062 -0.0696 1.5422 -1.0175 -0.0000
6 Li :dyz 0.3620 -0.4733 3.6455 0.4843 -7.0374 4.9972 -0.0000
7 Li :dyz -0.1793 0.3279 -1.7727 -0.0643 1.5231 -0.9864 0.0000
8 Li :fxxy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 -0.2470
9 Li :fyyy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 0.0823
10 Li :fyzz -0.0125 -0.0331 -0.0237 0.1016 -0.1109 -0.1690 -0.0000
11 Li :fxxy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 0.7898
12 Li :fyyy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 -0.2633
13 Li :fyzz 0.0277 0.0599 0.0870 -0.2405 0.5534 0.7220 0.0000
14 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 -0.0200
15 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 0.0067
16 Li :g500 -0.0288 0.0342 -0.2724 -0.0285 0.5590 -0.3297 -0.0000
17 H :py -0.0062 -0.0054 -0.0495 0.0312 -0.1451 -0.3112 -0.0000
18 H :py 0.0255 0.0136 0.1735 -0.1269 0.5392 1.1905 0.0000
19 H :py 0.0031 0.0060 -0.1031 -0.0100 -0.4146 -0.7345 0.0000
21 H :dyz -0.0020 -0.0040 -0.0011 0.0167 -0.0300 -0.0292 0.0000
22 H :fxxy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 0.0013
23 H :fyyy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 -0.0004
24 H :fyzz -0.0027 -0.0021 -0.0189 0.0129 -0.0503 -0.1157 -0.0000
Orbital 8 9 10
1 Li :py 0.3318 0.0359 0.0444
2 Li :py -0.1093 -0.2161 2.1152
3 Li :py 2.3506 0.0748 -0.0195
4 Li :py -0.6348 -0.0159 0.0052
5 Li :dyz -0.0636 3.0138 0.8006
6 Li :dyz 0.1603 -11.5994 -1.0972
7 Li :dyz 0.0046 1.4486 0.1648
8 Li :fxxy 0.1632 0.0126 -0.0025
9 Li :fyyy 0.1632 0.0126 -0.0025
10 Li :fyzz 0.2213 -0.1037 0.0672
11 Li :fxxy -0.4815 0.0051 -0.2590
12 Li :fyyy -0.4815 0.0051 -0.2590
13 Li :fyzz -0.5284 -0.0537 0.4552
14 Li :g500 -0.0303 1.0452 0.3103
15 Li :g500 -0.0303 1.0452 0.3103
16 Li :g500 -0.0140 1.0694 0.2452
17 H :py 0.0771 0.2343 -1.1377
18 H :py -0.2778 -0.8292 4.2373
19 H :py 0.0251 0.5967 -3.7779
20 H :dyz -0.0057 0.0011 -0.0109
21 H :dyz 0.0259 -0.0358 0.0576
22 H :fxxy 0.0281 0.0843 -0.4189
23 H :fyyy 0.0281 0.0843 -0.4189
24 H :fyzz 0.0306 0.0908 -0.4208
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8180 -1.6763 -0.8562 3.0852 -0.0329 0.0000 0.2618
2 Li :dxy 3.6707 7.7536 3.9890 -11.4970 0.2559 -0.0000 -0.8795
3 Li :dxy -1.8188 -1.6408 -0.7749 1.4375 -0.0325 0.0000 0.0922
4 Li :fxyz -0.0277 0.1736 -0.3870 -0.1415 -0.1587 0.0000 1.6226
5 Li :fxyz 0.0822 -0.6123 1.1400 0.0812 0.1824 -0.0000 -1.0177
6 Li :g500 -0.2793 -0.5865 -0.2935 1.0738 -0.1374 0.2887 0.0668
7 Li :g500 -0.2793 -0.5865 -0.2935 1.0738 -0.1374 -0.2887 0.0668
8 Li :g500 -0.2801 -0.5702 -0.3373 1.0834 0.6694 0.0000 0.2065
9 H :dxy -0.0005 0.0008 -0.0030 0.0018 0.0254 0.0000 0.0138
10 H :dxy 0.0020 -0.0082 0.0306 -0.0032 -0.1731 0.0000 -0.0903
11 H :fxyz -0.0001 0.0046 -0.0078 -0.0031 0.0145 -0.0000 0.0203
Orbital 8 9 10
1 Li :dxy -0.8183 0.3806 0.1227
2 Li :dxy 9.8956 -0.4027 0.4714
3 Li :dxy -0.9548 0.0292 -0.0391
4 Li :fxyz -0.0078 0.7502 0.2678
5 Li :fxyz -0.0043 -0.1994 -0.1658
6 Li :g500 -1.0928 -0.0057 -0.0655
7 Li :g500 -1.0928 -0.0057 -0.0655
8 Li :g500 -1.1014 0.4013 -0.0216
9 H :dxy -0.0033 0.1620 -0.0760
10 H :dxy 0.0271 -1.4841 -0.1081
11 H :fxyz 0.0049 -0.0046 1.0199
Total CPU time used in SIRIUS : 1.41 seconds
Total wall time used in SIRIUS : 0.41 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4194
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -7.9874357860862242
Iter. 1: Coupled cluster CC2 energy : -7.9874331516170445
Iter. 2: Coupled cluster CC2 energy : -7.9874965830886433
Iter. 3: Coupled cluster CC2 energy : -7.9874990631153402
Iter. 4: Coupled cluster CC2 energy : -7.9874978695953782
Iter. 5: Coupled cluster CC2 energy : -7.9874980875624466
Iter. 6: Coupled cluster CC2 energy : -7.9874981468665256
Iter. 7: Coupled cluster CC2 energy : -7.9874981376242200
CC2 energy converged to within 0.10D-07 is -7.987498137624
Final 2-norm of the CC vector function: 1.73959250D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9574907995
Total MP2 energy: -7.9874357861
Total CC2 energy: -7.9874981376
+--------------------------------------------+
! 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: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1571485128 4.2762285607
2 0.2412687912 6.5652577739
3 0.2587229658 7.0402100262
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.830349624790621
@@ 1 2 -7.746229346472823
@@ 1 3 -7.728775171828546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2526 %
Double Excitation Contribution : 3.7474 %
||T1||/||T2|| : 5.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.831413 |
| 1 1 | 3 1 | 3 | | 0.470326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066304 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.091058 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.059743 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.063514 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044562 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.040019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8112 %
Double Excitation Contribution : 4.1888 %
||T1||/||T2|| : 4.7826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.196403 |
| 1 1 | 2 1 | 2 | | 0.907534 |
| 1 1 | 6 1 | 6 | | 0.209732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081955 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.057304 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.051189 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.074186 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.087403 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.060332 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.045266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195766
Printed all double excitations greater than 0.040933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0778 %
Double Excitation Contribution : 3.9222 %
||T1||/||T2|| : 4.9493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.476229 |
| 1 1 | 2 1 | 2 | | -0.244622 |
| 1 1 | 3 1 | 3 | | 0.778664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049663 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.045281 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.041249 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.059907 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.056178 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062829 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.073022 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.045953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039609
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1391233657 3.7857393577
2 0.2251391481 6.1263478598
3 0.2538701386 6.9081578797
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.848374771885656
@@ 1 2 -7.762358989518979
@@ 1 3 -7.733627999066419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5020 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4980 %
||T1||/||T2|| : 14.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.789195 |
| 1 1 | 3 1 | 3 | | 0.510089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.017326 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025741 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.024846 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021285 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.018645 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.015525 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.016729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2734 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7266 %
||T1||/||T2|| : 11.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.859367 |
| 1 1 | 4 1 | 4 | | 0.265271 |
| 1 1 | 6 1 | 6 | | 0.209303 |
| 1 1 | 7 1 | 7 | | -0.291346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035341 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026097 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026724 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.032041 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027426 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.021821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8895 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1105 %
||T1||/||T2|| : 9.4368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.579552 |
| 1 1 | 3 1 | 3 | | 0.724987 |
| 1 1 | 6 1 | 6 | | 0.254290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.054487 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029835 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034211 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021597 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025297 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.026823 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.025749 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.022652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021076
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1930977803 5.2544578904
2 0.2714514951 7.3865709270
3 0.3181504803 8.6573149569
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.794400357303100
@@ 2 2 -7.716046642544156
@@ 2 3 -7.669347657291565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6242 %
Double Excitation Contribution : 4.3758 %
||T1||/||T2|| : 4.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.756983 |
| 2 1 | 2 1 | 2 | | -0.564860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066183 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.042623 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.055966 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064470 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.062249 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046924 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048901 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042811 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6279 %
Double Excitation Contribution : 4.3721 %
||T1||/||T2|| : 4.6768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.606894 |
| 2 1 | 2 1 | 2 | | 0.716571 |
| 2 1 | 4 1 | 4 | | 0.256311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056679 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.050324 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.054451 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060732 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.043859 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.055699 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.055339 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055028 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057728 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.041819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9627 %
Double Excitation Contribution : 4.0373 %
||T1||/||T2|| : 4.8754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.948167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061216 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.054421 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.054959 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.071075 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087358 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.060070 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040186
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725462975 4.6952235944
2 0.2635885633 7.1726096680
3 0.3075145159 8.3678956425
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.814951840158172
@@ 2 2 -7.723909574371687
@@ 2 3 -7.679983621717335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4650 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5350 %
||T1||/||T2|| : 13.6352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.654905 |
| 2 1 | 2 1 | 2 | | -0.618176 |
| 2 1 | 3 1 | 3 | | -0.317582 |
| 2 1 | 4 1 | 4 | | -0.243976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020076 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015053 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.018155 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020934 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023764 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017980 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.014788 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9655 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0345 %
||T1||/||T2|| : 9.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.741319 |
| 2 1 | 2 1 | 2 | | 0.553457 |
| 2 1 | 3 1 | 3 | | 0.213125 |
| 2 1 | 4 1 | 4 | | 0.266626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033013 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023818 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.030332 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033269 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037360 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027467 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020645 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.020841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1695 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8305 %
||T1||/||T2|| : 10.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.409529 |
| 2 1 | 3 1 | 3 | | 0.881389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019351 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020832 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031222 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.018604 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.027323 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.028491 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029593 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025811 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1930977803 5.2544578904
2 0.2714514951 7.3865709270
3 0.3181504803 8.6573149569
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.794400357303095
@@ 3 2 -7.716046642544151
@@ 3 3 -7.669347657291562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6242 %
Double Excitation Contribution : 4.3758 %
||T1||/||T2|| : 4.6747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.756983 |
| 3 1 | 2 1 | 2 | | -0.564860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066183 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.042623 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.055966 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064470 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.062249 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046924 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048901 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042811 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6279 %
Double Excitation Contribution : 4.3721 %
||T1||/||T2|| : 4.6768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.606894 |
| 3 1 | 2 1 | 2 | | 0.716571 |
| 3 1 | 4 1 | 4 | | 0.256311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056679 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.050324 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.054451 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060732 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.043859 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.055699 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.055339 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055028 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057728 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195579
Printed all double excitations greater than 0.041819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9627 %
Double Excitation Contribution : 4.0373 %
||T1||/||T2|| : 4.8754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.948167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061216 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.054421 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.054959 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.071075 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.087358 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.060070 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040186
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725462975 4.6952235944
2 0.2635885633 7.1726096680
3 0.3075145159 8.3678956425
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.814951840158170
@@ 3 2 -7.723909574371684
@@ 3 3 -7.679983621717333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4650 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5350 %
||T1||/||T2|| : 13.6352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.654905 |
| 3 1 | 2 1 | 2 | | -0.618176 |
| 3 1 | 3 1 | 3 | | -0.317582 |
| 3 1 | 4 1 | 4 | | -0.243976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020076 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.015053 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.018155 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020934 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023764 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017980 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.014788 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9655 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0345 %
||T1||/||T2|| : 9.7808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.741319 |
| 3 1 | 2 1 | 2 | | 0.553457 |
| 3 1 | 3 1 | 3 | | 0.213125 |
| 3 1 | 4 1 | 4 | | 0.266626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033013 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023818 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.030332 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033269 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037360 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027467 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020645 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.020841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1695 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8305 %
||T1||/||T2|| : 10.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.409529 |
| 3 1 | 3 1 | 3 | | 0.881389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019351 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020832 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031222 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.018604 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.027323 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.028491 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029593 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025811 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 36
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3154758574 8.5845347642
2 0.5759574231 15.6725987281
3 0.5982147634 16.2782517676
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.672022280243592
@@ 4 2 -7.411540714540624
@@ 4 3 -7.389283374201792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6560 %
Double Excitation Contribution : 4.3440 %
||T1||/||T2|| : 4.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.077590 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.052419 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.066909 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.080796 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.077526 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.060039 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043520 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.045995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1757 %
Double Excitation Contribution : 4.8243 %
||T1||/||T2|| : 4.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.790281 |
| 4 1 | 3 1 | 3 | | 0.547926 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044828 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.058696 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.053903 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.058124 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195116
Printed all double excitations greater than 0.043929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7484 %
Double Excitation Contribution : 4.2516 %
||T1||/||T2|| : 4.7456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.564061 |
| 4 1 | 3 1 | 3 | | 0.795624 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.042358 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.047761 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.042431 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.042006 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.043323 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046430 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | -0.041911 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.053121 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.059234 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.044103 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | 676 | -0.041302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041239
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3163117816 8.6072814192
2 0.5755547938 15.6616426283
3 0.5971313342 16.2487701598
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.671186356026690
@@ 4 2 -7.411943343813838
@@ 4 3 -7.390366803384369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1252 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8748 %
||T1||/||T2|| : 10.6446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983734 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.034594 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.024430 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.030782 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.035021 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038595 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.028879 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022093 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.022729 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.018866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2286 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7714 %
||T1||/||T2|| : 11.3416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.734200 |
| 4 1 | 3 1 | 3 | | 0.650653 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.024620 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.021736 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.025184 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024885 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.018849 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018260 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2072 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7928 %
||T1||/||T2|| : 11.1867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.660394 |
| 4 1 | 3 1 | 3 | | 0.741492 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024231 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.021517 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024517 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024735 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018554 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021987 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.019904 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.021525 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023583 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.019137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017807
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.9874981376242200
Iter. 1: Coupled cluster CCSD energy : -7.9923044993471146
Iter. 2: Coupled cluster CCSD energy : -7.9949084655512666
Iter. 3: Coupled cluster CCSD energy : -7.9949704524038898
Iter. 4: Coupled cluster CCSD energy : -7.9949983479276012
Iter. 5: Coupled cluster CCSD energy : -7.9950055940897213
Iter. 6: Coupled cluster CCSD energy : -7.9950052555029050
Iter. 7: Coupled cluster CCSD energy : -7.9950053630504669
Iter. 8: Coupled cluster CCSD energy : -7.9950063851982636
Iter. 9: Coupled cluster CCSD energy : -7.9950063471672497
Iter. 10: Coupled cluster CCSD energy : -7.9950063269216392
Iter. 11: Coupled cluster CCSD energy : -7.9950063265499303
CCSD energy converged to within 0.10D-07 is -7.995006326550
Final 2-norm of the CC vector function: 1.08776444D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9574907995
Total RSTAR energy: -7.9874981376
Total CCSD energy: -7.9950063265
+--------------------------------------------+
! 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: 1700
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 0.1482032011 4.0328142458
2 0.2339649404 6.3665098849
3 0.2528201002 6.8795848812
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.846803125466407
@@ 1 2 -7.761041386148825
@@ 1 3 -7.742186226397785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4552 %
Double Excitation Contribution : 8.5448 %
||T1||/||T2|| : 3.2715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.804796 |
| 1 1 | 3 1 | 3 | | 0.466242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191264
Printed all double excitations greater than 0.058463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5696 %
Double Excitation Contribution : 8.4304 %
||T1||/||T2|| : 3.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.892343 |
| 1 1 | 6 1 | 6 | | 0.207766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098182 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060429 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076583 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097858 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.124785 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088271 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061916 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081466 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.058515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4685 %
Double Excitation Contribution : 7.5315 %
||T1||/||T2|| : 3.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.491500 |
| 1 1 | 2 1 | 2 | | -0.202446 |
| 1 1 | 3 1 | 3 | | 0.756454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.067243 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.071222 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079206 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.107479 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065047 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.064610 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.063343 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.055825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.192321
Printed all double excitations greater than 0.054887
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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 0.1356632831 3.6915857195
2 0.2204293475 5.9981876648
3 0.2487404220 6.7685711923
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.859343043454415
@@ 1 2 -7.774576979094481
@@ 1 3 -7.746265904525237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7804 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2196 %
||T1||/||T2|| : 8.9998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.794651 |
| 1 1 | 3 1 | 3 | | 0.508419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3595 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6405 %
||T1||/||T2|| : 7.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.868653 |
| 1 1 | 4 1 | 4 | | 0.259684 |
| 1 1 | 6 1 | 6 | | 0.211033 |
| 1 1 | 7 1 | 7 | | -0.282981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044826 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039862 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035005 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.047322 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038016 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029917 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037914 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027329 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.027902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9407 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0593 %
||T1||/||T2|| : 6.8963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.574481 |
| 1 1 | 3 1 | 3 | | 0.727702 |
| 1 1 | 6 1 | 6 | | 0.250254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063459 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033865 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047131 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028986 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029206 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033500 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036471 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028701
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1844053460 5.0179247204
2 0.2650247447 7.2116901521
3 0.3096244650 8.4253102791
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.810600980549449
@@ 2 2 -7.729981581889819
@@ 2 3 -7.685381861508308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726928 |
| 2 1 | 2 1 | 2 | | -0.560577 |
| 2 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7357 %
Double Excitation Contribution : 8.2643 %
||T1||/||T2|| : 3.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.611937 |
| 2 1 | 2 1 | 2 | | 0.685188 |
| 2 1 | 4 1 | 4 | | 0.253587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5031 %
Double Excitation Contribution : 8.4969 %
||T1||/||T2|| : 3.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.921002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191314
Printed all double excitations greater than 0.058299
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1670570511 4.5458536037
2 0.2582990340 7.0286742557
3 0.3002073267 8.1690569088
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.827949275403044
@@ 2 2 -7.736707292533994
@@ 2 3 -7.694798999876696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.657912 |
| 2 1 | 2 1 | 2 | | -0.615808 |
| 2 1 | 3 1 | 3 | | -0.308659 |
| 2 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0129 %
||T1||/||T2|| : 6.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.729681 |
| 2 1 | 2 1 | 2 | | 0.563077 |
| 2 1 | 3 1 | 3 | | 0.200838 |
| 2 1 | 4 1 | 4 | | 0.271624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0219 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9781 %
||T1||/||T2|| : 7.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.383696 |
| 2 1 | 3 1 | 3 | | 0.886079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028129
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1844053460 5.0179247204
2 0.2650247447 7.2116901521
3 0.3096244650 8.4253102791
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.810600980549449
@@ 3 2 -7.729981581889819
@@ 3 3 -7.685381861508301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726928 |
| 3 1 | 2 1 | 2 | | -0.560577 |
| 3 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7357 %
Double Excitation Contribution : 8.2643 %
||T1||/||T2|| : 3.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.611937 |
| 3 1 | 2 1 | 2 | | 0.685188 |
| 3 1 | 4 1 | 4 | | 0.253587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5031 %
Double Excitation Contribution : 8.4969 %
||T1||/||T2|| : 3.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.921002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191314
Printed all double excitations greater than 0.058299
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1670570511 4.5458536037
2 0.2582990340 7.0286742557
3 0.3002073267 8.1690569088
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.827949275403043
@@ 3 2 -7.736707292533993
@@ 3 3 -7.694798999876693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.657912 |
| 3 1 | 2 1 | 2 | | -0.615808 |
| 3 1 | 3 1 | 3 | | -0.308659 |
| 3 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0129 %
||T1||/||T2|| : 6.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.729681 |
| 3 1 | 2 1 | 2 | | 0.563077 |
| 3 1 | 3 1 | 3 | | 0.200838 |
| 3 1 | 4 1 | 4 | | 0.271624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0219 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9781 %
||T1||/||T2|| : 7.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.383696 |
| 3 1 | 3 1 | 3 | | 0.886079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028129
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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 0.3080894654 8.3835408152
2 0.5559721600 15.1287720565
3 0.5850295477 15.9194637974
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.686916861108811
@@ 4 2 -7.439034166525335
@@ 4 3 -7.409976778820559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5273 %
Double Excitation Contribution : 8.4727 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5891 %
Double Excitation Contribution : 31.4109 %
||T1||/||T2|| : 1.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.520236 |
| 4 1 | 3 1 | 3 | | 0.621929 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135220 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135221 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181627 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.144951 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.144951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8769
Printed all single excitations greater than 0.165637
Printed all double excitations greater than 0.112091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9110 %
Double Excitation Contribution : 16.0890 %
||T1||/||T2|| : 2.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.794174 |
| 4 1 | 3 1 | 3 | | 0.452161 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082394 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.082394 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080468 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.085371 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085371 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082511 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.086303 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.082731 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087914 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.099441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.183206
Printed all double excitations greater than 0.080222
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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 0.3079410632 8.3795025842
2 0.5671820602 15.4338089574
3 0.5880294391 16.0010949939
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.687065263371762
@@ 4 2 -7.427824266338974
@@ 4 3 -7.406976887457709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8953 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1047 %
||T1||/||T2|| : 6.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9899 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0101 %
||T1||/||T2|| : 6.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.741205 |
| 4 1 | 3 1 | 3 | | 0.632570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035995 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.034460 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037123 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043069 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030462 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030060 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028687 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.028665 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029444 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029560 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8855 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1145 %
||T1||/||T2|| : 6.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.641046 |
| 4 1 | 3 1 | 3 | | 0.749290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031754 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030494 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033301 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039020 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035068 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033616 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035154 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044483 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032357 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029083
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.9950063265499303
Iter. 1: Coupled cluster CC3 energy : -7.9950063328953647
CC3 energy converged to within 0.10D-07 is -7.995006332895
Final 2-norm of the CC vector function: 3.17312599D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9574907995
Total RSTAR energy: -7.9950063265
Total CC3 energy: -7.9950063329
+--------------------------------------------+
! 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: 1700
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= 0.252820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1482032099 4.0328144850
2 0.2339649363 6.3665097739
3 0.2528201049 6.8795850110
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.846803123022116
@@ 1 2 -7.761041396575663
@@ 1 3 -7.742186227973064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4552 %
Double Excitation Contribution : 8.5448 %
||T1||/||T2|| : 3.2715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.804796 |
| 1 1 | 3 1 | 3 | | 0.466242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191264
Printed all double excitations greater than 0.058463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5696 %
Double Excitation Contribution : 8.4304 %
||T1||/||T2|| : 3.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.892343 |
| 1 1 | 6 1 | 6 | | 0.207766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098182 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060429 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076583 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097858 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.124785 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088271 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061916 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081466 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.058515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4685 %
Double Excitation Contribution : 7.5315 %
||T1||/||T2|| : 3.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.491500 |
| 1 1 | 2 1 | 2 | | -0.202446 |
| 1 1 | 3 1 | 3 | | 0.756454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.067243 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.071222 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079206 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.107479 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065047 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.064610 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.063343 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.055825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.192321
Printed all double excitations greater than 0.054887
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= 0.252820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148203 4.032814
2 0.233965 6.366510
3 0.252820 6.879585
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 -7.742186227973061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4552 %
Double Excitation Contribution : 8.5448 %
||T1||/||T2|| : 3.2715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.804796 |
| 1 1 | 3 1 | 3 | | 0.466242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191264
Printed all double excitations greater than 0.058463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5696 %
Double Excitation Contribution : 8.4304 %
||T1||/||T2|| : 3.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.892343 |
| 1 1 | 6 1 | 6 | | 0.207766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098182 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060429 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076583 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097858 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.124785 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088271 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061916 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081466 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.058515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4685 %
Double Excitation Contribution : 7.5315 %
||T1||/||T2|| : 3.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.491500 |
| 1 1 | 2 1 | 2 | | -0.202446 |
| 1 1 | 3 1 | 3 | | 0.756454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.067243 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.071222 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079206 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.107479 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065047 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.064610 |
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.063343 |
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | 0.055825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.192321
Printed all double excitations greater than 0.054887
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= 0.233965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148203 4.032814
2 0.233965 6.366510
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.761041396575483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4552 %
Double Excitation Contribution : 8.5448 %
||T1||/||T2|| : 3.2715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.804796 |
| 1 1 | 3 1 | 3 | | 0.466242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191264
Printed all double excitations greater than 0.058463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5696 %
Double Excitation Contribution : 8.4304 %
||T1||/||T2|| : 3.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.892343 |
| 1 1 | 6 1 | 6 | | 0.207766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.098182 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.060429 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076583 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097858 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.124785 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.088271 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.061916 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081466 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | 0.058515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058070
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148203 4.032814
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.846803123022100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4552 %
Double Excitation Contribution : 8.5448 %
||T1||/||T2|| : 3.2715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.804796 |
| 1 1 | 3 1 | 3 | | 0.466242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079103 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.121343 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085246 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102052 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065362 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.071057 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.063749 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | 0.061934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191264
Printed all double excitations greater than 0.058463
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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= 0.248740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1356632758 3.6915855215
2 0.2204293553 5.9981878783
3 0.2487404227 6.7685712114
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.859343057077184
@@ 1 2 -7.774576977592718
@@ 1 3 -7.746265910166283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7804 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2196 %
||T1||/||T2|| : 8.9998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.794651 |
| 1 1 | 3 1 | 3 | | 0.508419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3595 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6405 %
||T1||/||T2|| : 7.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.868653 |
| 1 1 | 4 1 | 4 | | 0.259684 |
| 1 1 | 6 1 | 6 | | 0.211033 |
| 1 1 | 7 1 | 7 | | -0.282981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044826 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039862 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035005 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.047322 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038016 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029917 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037914 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027329 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.027902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9407 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0593 %
||T1||/||T2|| : 6.8963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.574481 |
| 1 1 | 3 1 | 3 | | 0.727702 |
| 1 1 | 6 1 | 6 | | 0.250254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063459 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033865 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047131 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028986 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029206 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033500 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036471 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028701
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= 0.248740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135663 3.691586
2 0.220429 5.998188
3 0.248740 6.768571
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 -7.746265910166088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7804 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2196 %
||T1||/||T2|| : 8.9998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.794651 |
| 1 1 | 3 1 | 3 | | 0.508419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3595 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6405 %
||T1||/||T2|| : 7.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.868653 |
| 1 1 | 4 1 | 4 | | 0.259684 |
| 1 1 | 6 1 | 6 | | 0.211033 |
| 1 1 | 7 1 | 7 | | -0.282981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044826 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039862 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035005 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.047322 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038016 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029917 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037914 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027329 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.027902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9407 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0593 %
||T1||/||T2|| : 6.8963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.574481 |
| 1 1 | 3 1 | 3 | | 0.727702 |
| 1 1 | 6 1 | 6 | | 0.250254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.063459 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033865 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047131 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028986 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029206 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033500 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036471 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197930
Printed all double excitations greater than 0.028701
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= 0.220429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135663 3.691586
2 0.220429 5.998188
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.774576977592685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7804 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2196 %
||T1||/||T2|| : 8.9998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.794651 |
| 1 1 | 3 1 | 3 | | 0.508419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3595 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6405 %
||T1||/||T2|| : 7.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.868653 |
| 1 1 | 4 1 | 4 | | 0.259684 |
| 1 1 | 6 1 | 6 | | 0.211033 |
| 1 1 | 7 1 | 7 | | -0.282981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044826 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039862 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035005 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.047322 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038016 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029917 |
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037914 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.027329 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.027902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025616
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135663 3.691586
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.859343057077182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7804 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2196 %
||T1||/||T2|| : 8.9998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.794651 |
| 1 1 | 3 1 | 3 | | 0.508419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023514 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034745 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039091 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032723 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.028649 |
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.028469 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | -0.022662 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.029563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022087
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.309624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844053466 5.0179247357
2 0.2650247450 7.2116901606
3 0.3096244646 8.4253102659
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.810600986330546
@@ 2 2 -7.729981587921177
@@ 2 3 -7.685381868337887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726928 |
| 2 1 | 2 1 | 2 | | -0.560577 |
| 2 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7357 %
Double Excitation Contribution : 8.2643 %
||T1||/||T2|| : 3.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.611937 |
| 2 1 | 2 1 | 2 | | 0.685188 |
| 2 1 | 4 1 | 4 | | 0.253587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5031 %
Double Excitation Contribution : 8.4969 %
||T1||/||T2|| : 3.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.921002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191314
Printed all double excitations greater than 0.058299
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= 0.309624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184405 5.017925
2 0.265025 7.211690
3 0.309624 8.425310
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.685381868337885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726928 |
| 2 1 | 2 1 | 2 | | -0.560577 |
| 2 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7357 %
Double Excitation Contribution : 8.2643 %
||T1||/||T2|| : 3.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.611937 |
| 2 1 | 2 1 | 2 | | 0.685188 |
| 2 1 | 4 1 | 4 | | 0.253587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5031 %
Double Excitation Contribution : 8.4969 %
||T1||/||T2|| : 3.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.921002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191314
Printed all double excitations greater than 0.058299
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= 0.265025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184405 5.017925
2 0.265025 7.211690
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.729981587921177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726928 |
| 2 1 | 2 1 | 2 | | -0.560577 |
| 2 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7357 %
Double Excitation Contribution : 8.2643 %
||T1||/||T2|| : 3.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.611937 |
| 2 1 | 2 1 | 2 | | 0.685188 |
| 2 1 | 4 1 | 4 | | 0.253587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057495
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184405 5.017925
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.810600986330545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726928 |
| 2 1 | 2 1 | 2 | | -0.560577 |
| 2 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.300207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1670570529 4.5458536517
2 0.2582990352 7.0286742872
3 0.3002073292 8.1690569767
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.827949279985413
@@ 2 2 -7.736707297719033
@@ 2 3 -7.694799003726201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.657912 |
| 2 1 | 2 1 | 2 | | -0.615808 |
| 2 1 | 3 1 | 3 | | -0.308659 |
| 2 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0129 %
||T1||/||T2|| : 6.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.729681 |
| 2 1 | 2 1 | 2 | | 0.563077 |
| 2 1 | 3 1 | 3 | | 0.200838 |
| 2 1 | 4 1 | 4 | | 0.271624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0219 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9781 %
||T1||/||T2|| : 7.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.383696 |
| 2 1 | 3 1 | 3 | | 0.886079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028129
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= 0.300207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167057 4.545854
2 0.258299 7.028674
3 0.300207 8.169057
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.694799003726201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.657912 |
| 2 1 | 2 1 | 2 | | -0.615808 |
| 2 1 | 3 1 | 3 | | -0.308659 |
| 2 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0129 %
||T1||/||T2|| : 6.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.729681 |
| 2 1 | 2 1 | 2 | | 0.563077 |
| 2 1 | 3 1 | 3 | | 0.200838 |
| 2 1 | 4 1 | 4 | | 0.271624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0219 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9781 %
||T1||/||T2|| : 7.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.383696 |
| 2 1 | 3 1 | 3 | | 0.886079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028129
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= 0.258299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167057 4.545854
2 0.258299 7.028674
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.736707297719033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.657912 |
| 2 1 | 2 1 | 2 | | -0.615808 |
| 2 1 | 3 1 | 3 | | -0.308659 |
| 2 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0129 %
||T1||/||T2|| : 6.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.729681 |
| 2 1 | 2 1 | 2 | | 0.563077 |
| 2 1 | 3 1 | 3 | | 0.200838 |
| 2 1 | 4 1 | 4 | | 0.271624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028375
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167057 4.545854
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.827949279985414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.657912 |
| 2 1 | 2 1 | 2 | | -0.615808 |
| 2 1 | 3 1 | 3 | | -0.308659 |
| 2 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.309624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844053466 5.0179247357
2 0.2650247450 7.2116901606
3 0.3096244646 8.4253102659
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.810600986330545
@@ 3 2 -7.729981587921182
@@ 3 3 -7.685381868337870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726928 |
| 3 1 | 2 1 | 2 | | -0.560577 |
| 3 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7357 %
Double Excitation Contribution : 8.2643 %
||T1||/||T2|| : 3.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.611937 |
| 3 1 | 2 1 | 2 | | 0.685188 |
| 3 1 | 4 1 | 4 | | 0.253587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5031 %
Double Excitation Contribution : 8.4969 %
||T1||/||T2|| : 3.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.921002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191314
Printed all double excitations greater than 0.058299
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= 0.309624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184405 5.017925
2 0.265025 7.211690
3 0.309624 8.425310
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.685381868337869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726928 |
| 3 1 | 2 1 | 2 | | -0.560577 |
| 3 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7357 %
Double Excitation Contribution : 8.2643 %
||T1||/||T2|| : 3.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.611937 |
| 3 1 | 2 1 | 2 | | 0.685188 |
| 3 1 | 4 1 | 4 | | 0.253587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5031 %
Double Excitation Contribution : 8.4969 %
||T1||/||T2|| : 3.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.921002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085833 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.066486 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.084106 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.096014 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.127280 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088806 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065822 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088336 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.062209 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.064382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191314
Printed all double excitations greater than 0.058299
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= 0.265025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184405 5.017925
2 0.265025 7.211690
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.729981587921181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726928 |
| 3 1 | 2 1 | 2 | | -0.560577 |
| 3 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7357 %
Double Excitation Contribution : 8.2643 %
||T1||/||T2|| : 3.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.611937 |
| 3 1 | 2 1 | 2 | | 0.685188 |
| 3 1 | 4 1 | 4 | | 0.253587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062280 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082260 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.061423 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058321 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.069282 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.070036 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070890 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.083263 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058901 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.059988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191557
Printed all double excitations greater than 0.057495
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184405 5.017925
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.810600986330546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0560 %
Double Excitation Contribution : 8.9440 %
||T1||/||T2|| : 3.1907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726928 |
| 3 1 | 2 1 | 2 | | -0.560577 |
| 3 1 | 3 1 | 3 | | -0.202230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076173 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.072536 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077807 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092060 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065651 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.059960 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062895 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063300 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.063475 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059813
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.300207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1670570529 4.5458536517
2 0.2582990352 7.0286742872
3 0.3002073292 8.1690569767
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.827949279985414
@@ 3 2 -7.736707297719036
@@ 3 3 -7.694799003726186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.657912 |
| 3 1 | 2 1 | 2 | | -0.615808 |
| 3 1 | 3 1 | 3 | | -0.308659 |
| 3 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0129 %
||T1||/||T2|| : 6.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.729681 |
| 3 1 | 2 1 | 2 | | 0.563077 |
| 3 1 | 3 1 | 3 | | 0.200838 |
| 3 1 | 4 1 | 4 | | 0.271624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0219 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9781 %
||T1||/||T2|| : 7.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.383696 |
| 3 1 | 3 1 | 3 | | 0.886079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028129
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= 0.300207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167057 4.545854
2 0.258299 7.028674
3 0.300207 8.169057
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.694799003726185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.657912 |
| 3 1 | 2 1 | 2 | | -0.615808 |
| 3 1 | 3 1 | 3 | | -0.308659 |
| 3 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0129 %
||T1||/||T2|| : 6.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.729681 |
| 3 1 | 2 1 | 2 | | 0.563077 |
| 3 1 | 3 1 | 3 | | 0.200838 |
| 3 1 | 4 1 | 4 | | 0.271624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0219 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9781 %
||T1||/||T2|| : 7.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.383696 |
| 3 1 | 3 1 | 3 | | 0.886079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028176 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044047 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041725 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041011 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050356 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039003 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031501 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028129
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= 0.258299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167057 4.545854
2 0.258299 7.028674
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.736707297719036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.657912 |
| 3 1 | 2 1 | 2 | | -0.615808 |
| 3 1 | 3 1 | 3 | | -0.308659 |
| 3 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0129 %
||T1||/||T2|| : 6.9771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.729681 |
| 3 1 | 2 1 | 2 | | 0.563077 |
| 3 1 | 3 1 | 3 | | 0.200838 |
| 3 1 | 4 1 | 4 | | 0.271624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036751 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036556 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.038571 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049886 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036735 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028755 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035195 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.031624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028375
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167057 4.545854
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.827949279985414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5546 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.657912 |
| 3 1 | 2 1 | 2 | | -0.615808 |
| 3 1 | 3 1 | 3 | | -0.308659 |
| 3 1 | 4 1 | 4 | | -0.237807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029627 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.028615 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030796 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038320 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027847 |
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.026164 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025180 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026200 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024937
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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= 0.585030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3080894656 8.3835408189
2 0.5559721621 15.1287721143
3 0.5850295486 15.9194638201
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.686916867317814
@@ 4 2 -7.439034170746908
@@ 4 3 -7.409976784333785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5273 %
Double Excitation Contribution : 8.4727 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5891 %
Double Excitation Contribution : 31.4109 %
||T1||/||T2|| : 1.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.520236 |
| 4 1 | 3 1 | 3 | | 0.621929 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135220 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135221 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181627 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.144951 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.144951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8769
Printed all single excitations greater than 0.165637
Printed all double excitations greater than 0.112091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9110 %
Double Excitation Contribution : 16.0890 %
||T1||/||T2|| : 2.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.794174 |
| 4 1 | 3 1 | 3 | | 0.452161 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082394 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.082394 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080468 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.085371 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085371 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082511 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.086303 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.082731 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087914 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.099441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.183206
Printed all double excitations greater than 0.080222
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= 0.585030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308089 8.383541
2 0.555972 15.128772
3 0.585030 15.919464
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.409976784333784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5273 %
Double Excitation Contribution : 8.4727 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5891 %
Double Excitation Contribution : 31.4109 %
||T1||/||T2|| : 1.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.520236 |
| 4 1 | 3 1 | 3 | | 0.621929 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135220 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135221 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181627 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.144951 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.144951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8769
Printed all single excitations greater than 0.165637
Printed all double excitations greater than 0.112091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9110 %
Double Excitation Contribution : 16.0890 %
||T1||/||T2|| : 2.2837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.794174 |
| 4 1 | 3 1 | 3 | | 0.452161 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082394 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.082394 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.080468 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.085371 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.085371 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082511 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.086303 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.082731 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087914 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.099441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.183206
Printed all double excitations greater than 0.080222
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= 0.555972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308089 8.383541
2 0.555972 15.128772
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.439034170746908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5273 %
Double Excitation Contribution : 8.4727 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5891 %
Double Excitation Contribution : 31.4109 %
||T1||/||T2|| : 1.4777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.520236 |
| 4 1 | 3 1 | 3 | | 0.621929 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.135220 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.135221 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181627 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.144951 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.144951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8769
Printed all single excitations greater than 0.165637
Printed all double excitations greater than 0.112091
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308089 8.383541
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.686916867317812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5273 %
Double Excitation Contribution : 8.4727 %
||T1||/||T2|| : 3.2867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093821 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.061972 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.090058 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.097635 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118758 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085981 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.073900 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.082083 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | -0.059288 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.069106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058216
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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= 0.588029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3079410647 8.3795026269
2 0.5671820624 15.4338090181
3 0.5880294415 16.0010950587
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.687065268148007
@@ 4 2 -7.427824270452119
@@ 4 3 -7.406976891421265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8953 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1047 %
||T1||/||T2|| : 6.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9899 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0101 %
||T1||/||T2|| : 6.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.741205 |
| 4 1 | 3 1 | 3 | | 0.632570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035995 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.034460 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037123 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043069 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030462 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030060 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028687 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.028665 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029444 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029560 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8855 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1145 %
||T1||/||T2|| : 6.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.641046 |
| 4 1 | 3 1 | 3 | | 0.749290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031754 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030494 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033301 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039020 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035068 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033616 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035154 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044483 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032357 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029083
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= 0.588029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307941 8.379503
2 0.567182 15.433809
3 0.588029 16.001095
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 -7.406976891421265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8953 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1047 %
||T1||/||T2|| : 6.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9899 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0101 %
||T1||/||T2|| : 6.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.741205 |
| 4 1 | 3 1 | 3 | | 0.632570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035995 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.034460 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037123 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043069 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030462 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030060 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028687 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.028665 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029444 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029560 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8855 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1145 %
||T1||/||T2|| : 6.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.641046 |
| 4 1 | 3 1 | 3 | | 0.749290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031754 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.030494 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033301 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039020 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035068 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033616 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035154 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044483 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.032357 |
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029083
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= 0.567182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307941 8.379503
2 0.567182 15.433809
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.427824270452120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8953 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1047 %
||T1||/||T2|| : 6.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9899 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0101 %
||T1||/||T2|| : 6.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.741205 |
| 4 1 | 3 1 | 3 | | 0.632570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035995 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.034460 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037123 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043069 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030462 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.030060 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028687 |
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | -0.028665 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029444 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029560 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028355
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307941 8.379503
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.687065268148007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8953 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1047 %
||T1||/||T2|| : 6.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047775 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.031561 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.046040 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049319 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061007 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044059 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038173 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.042093 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.030542 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029015
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9574907995
Total MP2 energy: -7.9874357861
Total CC2 energy: -7.9874981376
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1571485 | 4.27623 | 34490.112 | 96.25 |
| ^1A1 | 2 | 0.2412688 | 6.56526 | 52952.379 | 95.81 |
| ^1A1 | 3 | 0.2587230 | 7.04021 | 56783.127 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1391234 | 3.78574 | 30534.049 | 99.50 |
| ^3A1 | 2 | 0.2251391 | 6.12635 | 49412.331 | 99.27 |
| ^3A1 | 3 | 0.2538701 | 6.90816 | 55718.055 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1930978 | 5.25446 | 42380.064 | 95.62 |
| ^1B1 | 2 | 0.2714515 | 7.38657 | 59576.716 | 95.63 |
| ^1B1 | 3 | 0.3181505 | 8.65731 | 69825.959 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1725463 | 4.69522 | 37869.535 | 99.47 |
| ^3B1 | 2 | 0.2635886 | 7.17261 | 57851.002 | 98.97 |
| ^3B1 | 3 | 0.3075145 | 8.36790 | 67491.634 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1930978 | 5.25446 | 42380.064 | 95.62 |
| ^1B2 | 2 | 0.2714515 | 7.38657 | 59576.716 | 95.63 |
| ^1B2 | 3 | 0.3181505 | 8.65731 | 69825.959 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1725463 | 4.69522 | 37869.535 | 99.47 |
| ^3B2 | 2 | 0.2635886 | 7.17261 | 57851.002 | 98.97 |
| ^3B2 | 3 | 0.3075145 | 8.36790 | 67491.634 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3154759 | 8.58453 | 69238.947 | 95.66 |
| ^1A2 | 2 | 0.5759574 | 15.67260 | 126408.042 | 95.18 |
| ^1A2 | 3 | 0.5982148 | 16.27825 | 131292.963 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3163118 | 8.60728 | 69422.411 | 99.13 |
| ^3A2 | 2 | 0.5755548 | 15.66164 | 126319.675 | 99.23 |
| ^3A2 | 3 | 0.5971313 | 16.24877 | 131055.178 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8303496248
2 ^1A1 -7.7462293465
3 ^1A1 -7.7287751718
1 ^3A1 -7.8483747719
2 ^3A1 -7.7623589895
3 ^3A1 -7.7336279991
1 ^1B1 -7.7944003573
2 ^1B1 -7.7160466425
3 ^1B1 -7.6693476573
1 ^3B1 -7.8149518402
2 ^3B1 -7.7239095744
3 ^3B1 -7.6799836217
1 ^1B2 -7.7944003573
2 ^1B2 -7.7160466425
3 ^1B2 -7.6693476573
1 ^3B2 -7.8149518402
2 ^3B2 -7.7239095744
3 ^3B2 -7.6799836217
1 ^1A2 -7.6720222802
2 ^1A2 -7.4115407145
3 ^1A2 -7.3892833742
1 ^3A2 -7.6711863560
2 ^3A2 -7.4119433438
3 ^3A2 -7.3903668034
Total SCF energy: -7.9574907995
Total RSTAR energy: -7.9874981376
Total CCSD energy: -7.9950063265
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1482032 | 4.03281 | 32526.843 | 91.46 |
| ^1A1 | 2 | 0.2339649 | 6.36651 | 51349.369 | 91.57 |
| ^1A1 | 3 | 0.2528201 | 6.87958 | 55487.598 | 92.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1356633 | 3.69159 | 29774.649 | 98.78 |
| ^3A1 | 2 | 0.2204293 | 5.99819 | 48378.649 | 98.36 |
| ^3A1 | 3 | 0.2487404 | 6.76857 | 54592.212 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1844053 | 5.01792 | 40472.295 | 91.06 |
| ^1B1 | 2 | 0.2650247 | 7.21169 | 58166.208 | 91.74 |
| ^1B1 | 3 | 0.3096245 | 8.42531 | 67954.715 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1670571 | 4.54585 | 36664.784 | 98.45 |
| ^3B1 | 2 | 0.2582990 | 7.02867 | 56690.085 | 97.99 |
| ^3B1 | 3 | 0.3002073 | 8.16906 | 65887.892 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1844053 | 5.01792 | 40472.295 | 91.06 |
| ^1B2 | 2 | 0.2650247 | 7.21169 | 58166.208 | 91.74 |
| ^1B2 | 3 | 0.3096245 | 8.42531 | 67954.715 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1670571 | 4.54585 | 36664.784 | 98.45 |
| ^3B2 | 2 | 0.2582990 | 7.02867 | 56690.085 | 97.99 |
| ^3B2 | 3 | 0.3002073 | 8.16906 | 65887.892 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3080895 | 8.38354 | 67617.821 | 91.53 |
| ^1A2 | 2 | 0.5559722 | 15.12877 | 122021.784 | 68.59 |
| ^1A2 | 3 | 0.5850295 | 15.91946 | 128399.143 | 83.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3079411 | 8.37950 | 67585.251 | 97.90 |
| ^3A2 | 2 | 0.5671821 | 15.43381 | 124482.072 | 97.99 |
| ^3A2 | 3 | 0.5880294 | 16.00109 | 129057.543 | 97.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8468031255
2 ^1A1 -7.7610413861
3 ^1A1 -7.7421862264
1 ^3A1 -7.8593430435
2 ^3A1 -7.7745769791
3 ^3A1 -7.7462659045
1 ^1B1 -7.8106009805
2 ^1B1 -7.7299815819
3 ^1B1 -7.6853818615
1 ^3B1 -7.8279492754
2 ^3B1 -7.7367072925
3 ^3B1 -7.6947989999
1 ^1B2 -7.8106009805
2 ^1B2 -7.7299815819
3 ^1B2 -7.6853818615
1 ^3B2 -7.8279492754
2 ^3B2 -7.7367072925
3 ^3B2 -7.6947989999
1 ^1A2 -7.6869168611
2 ^1A2 -7.4390341665
3 ^1A2 -7.4099767788
1 ^3A2 -7.6870652634
2 ^3A2 -7.4278242663
3 ^3A2 -7.4069768875
Total SCF energy: -7.9574907995
Total RSTAR energy: -7.9950063265
Total CC3 energy: -7.9950063329
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1482032 | 4.03281 | 32526.845 | 91.46 |
| ^1A1 | 2 | 0.2339649 | 6.36651 | 51349.368 | 91.57 |
| ^1A1 | 3 | 0.2528201 | 6.87959 | 55487.599 | 92.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1356633 | 3.69159 | 29774.647 | 98.78 |
| ^3A1 | 2 | 0.2204294 | 5.99819 | 48378.651 | 98.36 |
| ^3A1 | 3 | 0.2487404 | 6.76857 | 54592.212 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1844053 | 5.01792 | 40472.295 | 91.06 |
| ^1B1 | 2 | 0.2650247 | 7.21169 | 58166.208 | 91.74 |
| ^1B1 | 3 | 0.3096245 | 8.42531 | 67954.715 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1670571 | 4.54585 | 36664.785 | 98.45 |
| ^3B1 | 2 | 0.2582990 | 7.02867 | 56690.085 | 97.99 |
| ^3B1 | 3 | 0.3002073 | 8.16906 | 65887.892 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1844053 | 5.01792 | 40472.295 | 91.06 |
| ^1B2 | 2 | 0.2650247 | 7.21169 | 58166.208 | 91.74 |
| ^1B2 | 3 | 0.3096245 | 8.42531 | 67954.715 | 91.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1670571 | 4.54585 | 36664.785 | 98.45 |
| ^3B2 | 2 | 0.2582990 | 7.02867 | 56690.085 | 97.99 |
| ^3B2 | 3 | 0.3002073 | 8.16906 | 65887.892 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3080895 | 8.38354 | 67617.821 | 91.53 |
| ^1A2 | 2 | 0.5559722 | 15.12877 | 122021.784 | 68.59 |
| ^1A2 | 3 | 0.5850295 | 15.91946 | 128399.143 | 83.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3079411 | 8.37950 | 67585.251 | 97.90 |
| ^3A2 | 2 | 0.5671821 | 15.43381 | 124482.073 | 97.99 |
| ^3A2 | 3 | 0.5880294 | 16.00110 | 129057.544 | 97.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8468031230
2 ^1A1 -7.7610413966
3 ^1A1 -7.7421862280
1 ^3A1 -7.8593430571
2 ^3A1 -7.7745769776
3 ^3A1 -7.7462659102
1 ^1B1 -7.8106009863
2 ^1B1 -7.7299815879
3 ^1B1 -7.6853818683
1 ^3B1 -7.8279492800
2 ^3B1 -7.7367072977
3 ^3B1 -7.6947990037
1 ^1B2 -7.8106009863
2 ^1B2 -7.7299815879
3 ^1B2 -7.6853818683
1 ^3B2 -7.8279492800
2 ^3B2 -7.7367072977
3 ^3B2 -7.6947990037
1 ^1A2 -7.6869168673
2 ^1A2 -7.4390341707
3 ^1A2 -7.4099767843
1 ^3A2 -7.6870652681
2 ^3A2 -7.4278242705
3 ^3A2 -7.4069768914
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 808.624 214.475
Date and time (Linux) : Sat Jan 18 07:30:30 2020
Host name : nazare106
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 33 seconds
Total wall time used in DALTON: 3 minutes 36 seconds
Date and time (Linux) : Sat Jan 18 07:30:30 2020
Host name : nazare106
Reference in New Issue Copy Permalink