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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:22:00 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.23864757 Isotope 1
1 : 0.00000000 0.00000000 1.66135243 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 -0.2386475661
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.890846 0.000000 1.000000 0.000000
IC 0.890846 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 567302.15 MHz ( 18.923163 cm-1)
@ Nuclear repulsion energy : 1.578947368421 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 0.94540974 2.40299171 8.01551754
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 1.30 seconds
Total CPU time used in HERMIT: 1.46 seconds
Total wall time used in HERMIT: 0.37 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
-2.520012 -0.556603 -0.160768 -0.066617
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 07:22:00 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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
-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 0.79 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -7.85576309928 8.66D-01 -7.86D+00 2 0 0 0
Virial theorem: -V/T = 1.913025
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.88681174641 1.58D-01 -3.10D-02 2 0 0 0
Virial theorem: -V/T = 1.939424
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.89017360341 4.25D-02 -3.36D-03 2 0 0 0
Virial theorem: -V/T = 1.942774
@ MULPOP Li 0.32; H -0.32;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.89075008623 1.30D-02 -5.76D-04 2 0 0 0
Virial theorem: -V/T = 1.943533
@ MULPOP Li 0.33; H -0.33;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.89084404053 2.87D-03 -9.40D-05 2 0 0 0
Virial theorem: -V/T = 1.943735
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 6 -7.89084959333 4.14D-04 -5.55D-06 2 0 0 0
Virial theorem: -V/T = 1.943783
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 7 -7.89084968925 3.95D-05 -9.59D-08 2 0 0 0
Virial theorem: -V/T = 1.943795
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 8 -7.89084968977 4.22D-06 -5.23D-10 2 0 0 0
Virial theorem: -V/T = 1.943796
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 9 -7.89084968978 6.03D-07 -5.64D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.890849689780 6.03D-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 -2.42585746 -0.32182870 0.00155709 0.04970854 0.06018831
0.14723061 0.17169325 0.18224286 0.19799649 0.35387170
0.38903600 0.44077226 0.46405462 0.48716196 0.51129575
0.67723400 0.79921676 0.91533760 1.00488153 1.00631115
1.09612730 1.22668806
2 B1 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930
0.49566615 0.49868046 0.66291695 0.99328434 1.16616821
1.25460335 1.26021454 1.36074242 1.43275195 1.60811202
1.96991987 2.64647205 3.53132943 4.30301004 5.21368434
3 B2 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930
0.49566615 0.49868046 0.66291695 0.99328434 1.16616821
1.25460335 1.26021454 1.36074242 1.43275195 1.60811202
1.96991987 2.64647205 3.53132943 4.30301004 5.21368434
4 A2 0.17169325 0.46405462 0.51129575 1.00488153 1.22668806
1.25435063 1.34631185 1.98722432 3.00096209 6.36504940
8.85353469
E(LUMO) : 0.00155709 au (symmetry 1)
- E(HOMO) : -0.32182870 au (symmetry 1)
------------------------------------------
gap : 0.32338579 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.188 0.307
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.890849689780
@ Nuclear repulsion: 1.578947368421
@ Electronic energy: -9.469797058201
@ Final gradient norm: 0.000000602890
Date and time (Linux) : Sat Jan 18 07:22:00 2020
Host name : nazare094.cluster
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 0.9947 -0.0131 0.0100 -0.0253 0.0487 0.0325 0.0000
2 Li :s 0.0051 0.2940 0.0718 0.0029 -0.0159 0.1135 0.0000
3 Li :s -0.0038 0.0204 11.4400 -18.4649 33.7291 34.9020 0.0000
4 Li :s -0.0367 0.3581 -19.2108 38.4274 -54.7558 -65.4227 -0.0000
5 Li :s 0.0014 0.0102 2.6908 -4.2772 5.2206 4.4079 0.0000
6 Li :pz -0.0132 0.1295 -0.0409 0.0145 0.0506 0.0091 0.0000
7 Li :pz -0.0313 0.0848 0.2024 2.3969 1.8121 -4.9226 -0.0000
8 Li :pz -0.0010 0.0470 0.1459 1.2697 1.7818 -1.1501 -0.0000
9 Li :pz 0.0002 0.0026 -0.5592 -1.2880 -1.1047 0.6432 0.0000
10 Li :dxx 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 0.4120
11 Li :dyy 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 -0.4120
12 Li :dzz -0.0045 0.0112 -0.0057 0.2557 0.0223 -0.4274 -0.0000
13 Li :dxx 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 -1.8473
14 Li :dyy 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 1.8473
15 Li :dzz 0.0064 0.0025 0.0626 -0.6848 0.2350 0.5352 0.0000
16 Li :dxx 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 0.9120
17 Li :dyy 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 -0.9120
18 Li :dzz 0.0051 -0.0263 2.2223 -3.9756 6.2172 8.7170 0.0000
19 Li :fxxz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 0.0143
20 Li :fyyz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 -0.0143
21 Li :fzzz 0.0004 0.0093 -0.0038 -0.0437 -0.0206 0.0960 0.0000
22 Li :fxxz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 -0.0409
23 Li :fyyz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 0.0409
24 Li :fzzz 0.0025 0.0024 0.0021 -0.1699 -0.0794 0.6820 0.0000
25 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 0.1405
26 Li :g500 0.0007 0.0005 -0.0146 -0.0008 -0.0221 -0.1183 -0.0000
27 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 0.1411
28 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 -0.1405
29 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 -0.1411
30 Li :g500 -0.0006 0.0007 0.0028 0.0516 0.0048 -0.0314 -0.0000
31 H :s 0.0710 0.8750 -0.1206 0.1082 0.1272 0.1465 0.0000
32 H :s -0.0074 -0.0307 0.0224 0.0221 0.0436 0.0593 0.0000
33 H :s 0.0023 -0.1527 -0.1341 -1.6992 -1.1894 4.4882 0.0000
34 H :s -0.0214 -0.0234 -0.6749 -1.5208 -2.2657 -3.8336 -0.0000
35 H :pz -0.0036 -0.0017 0.0129 -0.0141 0.0154 0.1363 0.0000
36 H :pz 0.0022 -0.0100 -0.0454 0.0591 -0.0579 -0.5443 -0.0000
37 H :pz -0.0093 -0.0196 0.0372 0.3447 0.2415 -0.8166 -0.0000
41 H :dxx -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 -0.0017
42 H :dyy -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 0.0017
43 H :dzz 0.0008 0.0061 0.0019 -0.0107 0.0008 0.0469 0.0000
44 H :fxxz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 -0.0001
45 H :fyyz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 0.0001
46 H :fzzz -0.0008 -0.0007 0.0048 -0.0045 0.0064 0.0481 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0683 -0.0431 -0.1059 0.0992 0.0030
2 Li :s 0.2756 -0.1198 -0.0686 0.3507 0.1808
3 Li :s 52.5852 -31.2091 -52.3429 -39.8749 -38.4390
4 Li :s -91.7425 31.4639 90.0829 79.8826 58.9669
5 Li :s 6.1219 -1.5551 -3.7427 -4.2345 -2.8790
6 Li :pz -0.0217 0.0883 -0.0281 0.0196 -0.0353
7 Li :pz 0.6851 -5.6627 14.6108 -1.6693 -6.2178
8 Li :pz -0.3576 -5.0387 -2.1098 2.4877 -0.9824
9 Li :pz 0.0168 1.3260 0.0705 -0.3774 0.2940
10 Li :dxx 0.0498 0.1505 -0.3621 0.1015 -0.4278
11 Li :dyy 0.0498 0.1505 -0.3621 0.1015 -0.4278
12 Li :dzz -0.0537 -0.1119 2.9126 -1.6609 -0.0870
13 Li :dxx -0.4886 0.0055 -2.9319 0.2887 3.3870
14 Li :dyy -0.4886 0.0055 -2.9319 0.2887 3.3870
15 Li :dzz 0.7799 -0.1999 -7.6195 6.0621 -1.5348
16 Li :dxx 10.8437 -3.6097 -11.8036 -9.4769 -7.7019
17 Li :dyy 10.8437 -3.6097 -11.8036 -9.4769 -7.7019
18 Li :dzz 9.6765 -5.4235 -14.3509 -8.8777 -6.3320
19 Li :fxxz -0.0753 0.1093 -1.0533 0.1891 0.3312
20 Li :fyyz -0.0753 0.1093 -1.0533 0.1891 0.3312
21 Li :fzzz -0.0015 0.0985 -0.2164 -0.0269 0.0850
22 Li :fxxz -0.2274 0.3499 -2.5335 0.7274 0.7556
23 Li :fyyz -0.2274 0.3499 -2.5335 0.7274 0.7556
24 Li :fzzz -0.2478 0.0484 -2.7608 0.7845 0.8073
25 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937
26 Li :g500 0.0817 0.0550 -0.0482 0.0489 -0.3874
27 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725
28 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937
29 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725
30 Li :g500 -0.0345 -0.0257 0.5979 -0.4888 0.0922
31 H :s 0.0310 0.2537 0.1993 0.2619 -0.2692
32 H :s -0.0159 -0.1715 -0.0653 -0.1343 0.0792
33 H :s -1.3514 2.8820 -17.1611 4.7840 5.1233
34 H :s 3.3293 13.0279 28.7169 -15.7840 -2.0404
35 H :pz -0.0323 -0.0612 -0.3014 -0.0540 0.1410
36 H :pz 0.1269 0.2139 1.2458 0.1636 -0.5634
37 H :pz 0.1789 -0.7097 3.0051 -0.7405 -0.9247
40 H :dzz 0.0003 -0.0018 0.0106 0.0015 -0.0049
41 H :dxx 0.0034 -0.0391 0.0539 -0.0289 -0.0108
42 H :dyy 0.0034 -0.0391 0.0539 -0.0289 -0.0108
43 H :dzz -0.0039 0.0031 -0.1133 -0.0119 0.0408
44 H :fxxz -0.0115 -0.0223 -0.1060 -0.0195 0.0496
45 H :fyyz -0.0115 -0.0223 -0.1060 -0.0195 0.0496
46 H :fzzz -0.0111 -0.0237 -0.1048 -0.0213 0.0505
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0174 -0.0671 0.0250 0.1046 -0.0176 0.0000 -0.0387
2 Li :px 0.1121 0.1521 0.0513 1.2487 0.2870 -0.0000 -0.5076
3 Li :px -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361
4 Li :px 1.2653 1.3070 -0.1234 0.9694 -0.0360 0.0000 0.0390
5 Li :dxz -0.1002 0.0632 0.8297 -0.0479 1.6486 0.0000 0.9533
6 Li :dxz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 0.0000 -4.7899
7 Li :dxz -0.1738 0.3293 1.7811 0.0507 1.5136 -0.0000 0.9956
8 Li :fxxx -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695
9 Li :fxyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695
10 Li :fxzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570
11 Li :fxxx 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461
12 Li :fxyy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461
13 Li :fxzz 0.0312 0.0699 -0.0826 0.2561 0.5446 0.0000 -0.6529
14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138
15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138
16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 0.0000 0.3076
17 H :px -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657
18 H :px 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987
19 H :px 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539
21 H :dxz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218
22 H :fxxx -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376
23 H :fxyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376
24 H :fxzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361
Orbital 8 9 10
1 Li :px 0.3248 0.0270 0.0152
2 Li :px 0.7728 0.5211 2.6981
3 Li :px 2.3938 0.0697 0.1386
4 Li :px -0.6418 -0.0127 -0.0284
5 Li :dxz 0.2632 3.2517 0.7201
6 Li :dxz -0.2099 -11.8107 -1.0206
7 Li :dxz 0.0465 1.4671 0.0735
8 Li :fxxx 0.1023 -0.0147 0.0218
9 Li :fxyy 0.1023 -0.0147 0.0218
10 Li :fxzz 0.3506 0.0077 -0.0726
11 Li :fxxx -0.5548 -0.0659 -0.3327
12 Li :fxyy -0.5548 -0.0659 -0.3327
13 Li :fxzz -0.5997 -0.0077 0.2387
14 Li :g500 0.0050 1.0915 0.3658
15 Li :g500 0.0050 1.0915 0.3658
16 Li :g500 0.0841 1.1712 0.1109
17 H :px 0.0700 0.0280 -1.1551
18 H :px -0.2368 -0.0402 4.3215
19 H :px -0.6674 -0.4369 -3.5488
20 H :dxz -0.0103 0.0033 -0.0134
21 H :dxz 0.0548 -0.0409 0.0786
22 H :fxxx 0.0250 0.0092 -0.4231
23 H :fxyy 0.0250 0.0092 -0.4231
24 H :fxzz 0.0291 0.0134 -0.4278
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0174 -0.0671 0.0250 0.1046 -0.0176 -0.0000 -0.0387
2 Li :py 0.1121 0.1521 0.0513 1.2487 0.2870 0.0000 -0.5076
3 Li :py -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361
4 Li :py 1.2653 1.3070 -0.1234 0.9694 -0.0360 -0.0000 0.0390
5 Li :dyz -0.1002 0.0632 0.8297 -0.0479 1.6486 -0.0000 0.9533
6 Li :dyz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 -0.0000 -4.7899
7 Li :dyz -0.1738 0.3293 1.7811 0.0507 1.5136 0.0000 0.9956
8 Li :fxxy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695
9 Li :fyyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695
10 Li :fyzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570
11 Li :fxxy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461
12 Li :fyyy 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461
13 Li :fyzz 0.0312 0.0699 -0.0826 0.2561 0.5446 -0.0000 -0.6529
14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138
15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138
16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 -0.0000 0.3076
17 H :py -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657
18 H :py 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987
19 H :py 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539
21 H :dyz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218
22 H :fxxy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376
23 H :fyyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376
24 H :fyzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361
Orbital 8 9 10
1 Li :py 0.3248 0.0270 0.0152
2 Li :py 0.7728 0.5211 2.6981
3 Li :py 2.3938 0.0697 0.1386
4 Li :py -0.6418 -0.0127 -0.0284
5 Li :dyz 0.2632 3.2517 0.7201
6 Li :dyz -0.2099 -11.8107 -1.0206
7 Li :dyz 0.0465 1.4671 0.0735
8 Li :fxxy 0.1023 -0.0147 0.0218
9 Li :fyyy 0.1023 -0.0147 0.0218
10 Li :fyzz 0.3506 0.0077 -0.0726
11 Li :fxxy -0.5548 -0.0659 -0.3327
12 Li :fyyy -0.5548 -0.0659 -0.3327
13 Li :fyzz -0.5997 -0.0077 0.2387
14 Li :g500 0.0050 1.0915 0.3658
15 Li :g500 0.0050 1.0915 0.3658
16 Li :g500 0.0841 1.1712 0.1109
17 H :py 0.0700 0.0280 -1.1551
18 H :py -0.2368 -0.0402 4.3215
19 H :py -0.6674 -0.4369 -3.5488
20 H :dyz -0.0103 0.0033 -0.0134
21 H :dyz 0.0548 -0.0409 0.0786
22 H :fxxy 0.0250 0.0092 -0.4231
23 H :fyyy 0.0250 0.0092 -0.4231
24 H :fyzz 0.0291 0.0134 -0.4278
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8240 -1.6498 -0.9151 3.0784 0.0468 0.0000 0.3012
2 Li :dxy 3.6946 7.6692 4.1770 -11.4883 0.1921 -0.0000 -0.8256
3 Li :dxy -1.8241 -1.6188 -0.8144 1.4350 -0.0229 0.0000 0.0885
4 Li :fxyz -0.0287 0.2012 -0.4162 -0.1480 0.0532 -0.0000 1.6911
5 Li :fxyz 0.0817 -0.6494 1.1406 0.0827 0.0635 0.0000 -1.0484
6 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 0.2887 0.0681
7 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 -0.2887 0.0681
8 Li :g500 -0.2823 -0.5574 -0.3623 1.0771 0.6893 0.0000 0.1476
9 H :dxy -0.0009 0.0034 -0.0078 0.0012 0.0339 -0.0000 0.0238
10 H :dxy 0.0034 -0.0269 0.0627 0.0076 -0.2380 0.0000 -0.1626
11 H :fxyz 0.0002 0.0054 -0.0080 -0.0055 0.0067 -0.0000 0.0185
Orbital 8 9 10
1 Li :dxy -0.8122 0.6234 -0.0934
2 Li :dxy 9.8967 -0.1011 -1.1833
3 Li :dxy -0.9548 0.0105 0.1073
4 Li :fxyz -0.0033 0.9830 -0.2290
5 Li :fxyz -0.0030 -0.3417 0.1516
6 Li :g500 -1.0934 -0.0493 0.1390
7 Li :g500 -1.0934 -0.0493 0.1390
8 Li :g500 -1.0988 0.3462 0.1435
9 H :dxy -0.0013 0.1646 0.0831
10 H :dxy 0.0041 -1.6436 0.1062
11 H :fxyz 0.0123 0.0046 -1.0299
Total CPU time used in SIRIUS : 1.25 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Sat Jan 18 07:22:00 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -7.9533411884535816
Iter. 1: Coupled cluster CC2 energy : -7.9533380908793117
Iter. 2: Coupled cluster CC2 energy : -7.9534446959244738
Iter. 3: Coupled cluster CC2 energy : -7.9534472651187995
Iter. 4: Coupled cluster CC2 energy : -7.9534447460466584
Iter. 5: Coupled cluster CC2 energy : -7.9534449320932863
Iter. 6: Coupled cluster CC2 energy : -7.9534449784913912
Iter. 7: Coupled cluster CC2 energy : -7.9534449567382524
Iter. 8: Coupled cluster CC2 energy : -7.9534449602631900
CC2 energy converged to within 0.10D-07 is -7.953444960263
Final 2-norm of the CC vector function: 4.92621134D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8908496898
Total MP2 energy: -7.9533411885
Total CC2 energy: -7.9534449603
+--------------------------------------------+
! 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: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1522890636 4.1439962213
2 0.2421086113 6.5881104415
3 0.2578846164 7.0173973795
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.801155896637824
@@ 1 2 -7.711336349003274
@@ 1 3 -7.695560343833744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4283 %
Double Excitation Contribution : 3.5717 %
||T1||/||T2|| : 5.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.807858 |
| 1 1 | 3 2 | 47 | | -0.503204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.059307 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.037912 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.081020 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060592 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.059340 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046434 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.038307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6267 %
Double Excitation Contribution : 4.3733 %
||T1||/||T2|| : 4.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.211755 |
| 1 1 | 2 2 | 46 | | 0.883871 |
| 1 1 | 3 2 | 47 | | -0.214058 |
| 1 1 | 6 2 | 50 | | 0.221116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081167 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059940 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.081067 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.081331 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.063935 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.042166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9615 %
Double Excitation Contribution : 4.0385 %
||T1||/||T2|| : 4.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.508195 |
| 1 1 | 2 2 | 46 | | 0.317694 |
| 1 1 | 3 2 | 47 | | 0.721854 |
| 1 1 | 7 2 | 51 | | 0.216999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.051120 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.052388 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044287 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.063185 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.046257 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.061581 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.066538 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195920
Printed all double excitations greater than 0.040192
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1341154329 3.6494665744
2 0.2257016307 6.1416537901
3 0.2536268709 6.9015382306
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.819329527314729
@@ 1 2 -7.727743329552967
@@ 1 3 -7.699818089343289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4883 %
Double Excitation Contribution (+/-): 0.0104 % / 0.5013 %
||T1||/||T2|| : 13.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.767855 |
| 1 1 | 3 2 | 47 | | -0.525703 |
| 1 1 | 7 2 | 51 | | -0.229776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016979 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026203 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.022026 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021930 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.017703 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.016979 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.014753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2410 %
Double Excitation Contribution (+/-): 0.0052 % / 0.7538 %
||T1||/||T2|| : 11.4348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.842728 |
| 1 1 | 4 2 | 48 | | 0.305537 |
| 1 1 | 6 2 | 50 | | 0.232044 |
| 1 1 | 7 2 | 51 | | 0.266277 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034819 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025475 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027556 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029910 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.029020 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.020264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8526 %
Double Excitation Contribution (+/-): 0.0074 % / 1.1399 %
||T1||/||T2|| : 9.2820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.606252 |
| 1 1 | 3 2 | 47 | | 0.709445 |
| 1 1 | 6 2 | 50 | | -0.228795 |
| 1 1 | 7 2 | 51 | | 0.209736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050934 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.031914 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035266 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.024343 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.024491 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029164 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.023017 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021423
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1913288361 5.2063224694
2 0.2711295220 7.3778095941
3 0.3196567703 8.6983031918
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.762116124169669
@@ 2 2 -7.682315438252045
@@ 2 3 -7.633788189967644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6728 %
Double Excitation Contribution : 4.3272 %
||T1||/||T2|| : 4.7021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.732038 |
| 2 1 | 2 2 | 26 | | -0.591449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061328 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044352 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.049184 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065155 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057999 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048446 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047800 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5472 %
Double Excitation Contribution : 4.4528 %
||T1||/||T2|| : 4.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.636766 |
| 2 1 | 2 2 | 26 | | 0.683308 |
| 2 1 | 4 2 | 28 | | -0.273909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058440 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.054637 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062817 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059987 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.049801 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049769 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.048263 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054027 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053829 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8368 %
Double Excitation Contribution : 4.1632 %
||T1||/||T2|| : 4.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.949337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060276 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.058664 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.049907 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.077196 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083740 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.065170 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.049224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040808
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1686351753 4.5887965469
2 0.2630264937 7.1573149785
3 0.3104586682 8.4480101019
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.784809784943756
@@ 2 2 -7.690418466526420
@@ 2 3 -7.642986292055832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4676 %
Double Excitation Contribution (+/-): 0.0078 % / 0.5247 %
||T1||/||T2|| : 13.6680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.622962 |
| 2 1 | 2 2 | 26 | | 0.640813 |
| 2 1 | 3 2 | 27 | | -0.300219 |
| 2 1 | 4 2 | 28 | | -0.283958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017996 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015342 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015175 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021186 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.021396 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018403 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016260 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9170 %
Double Excitation Contribution (+/-): 0.0065 % / 1.0765 %
||T1||/||T2|| : 9.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.768102 |
| 2 1 | 2 2 | 26 | | 0.515440 |
| 2 1 | 4 2 | 28 | | -0.286839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032967 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.026687 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028487 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036846 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037024 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1310 %
Double Excitation Contribution (+/-): 0.0065 % / 0.8624 %
||T1||/||T2|| : 10.6808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.390851 |
| 2 1 | 3 2 | 27 | | 0.891788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019810 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019089 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030666 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021132 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.025519 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.031316 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029546 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018644
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1913288361 5.2063224694
2 0.2711295220 7.3778095941
3 0.3196567703 8.6983031918
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.762116124169663
@@ 3 2 -7.682315438252049
@@ 3 3 -7.633788189967656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6728 %
Double Excitation Contribution : 4.3272 %
||T1||/||T2|| : 4.7021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.732038 |
| 3 1 | 2 2 | 26 | | -0.591449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061328 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044352 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.049184 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065155 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057999 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048446 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047800 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5472 %
Double Excitation Contribution : 4.4528 %
||T1||/||T2|| : 4.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.636766 |
| 3 1 | 2 2 | 26 | | 0.683308 |
| 3 1 | 4 2 | 28 | | -0.273909 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058440 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.054637 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062817 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059987 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.049801 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049769 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.048263 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054027 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053829 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8368 %
Double Excitation Contribution : 4.1632 %
||T1||/||T2|| : 4.7979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.949337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060276 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.058664 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.049907 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.077196 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083740 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.065170 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.049224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040808
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1686351753 4.5887965469
2 0.2630264937 7.1573149785
3 0.3104586682 8.4480101019
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.784809784943757
@@ 3 2 -7.690418466526425
@@ 3 3 -7.642986292055843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4676 %
Double Excitation Contribution (+/-): 0.0078 % / 0.5247 %
||T1||/||T2|| : 13.6680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.622962 |
| 3 1 | 2 2 | 26 | | 0.640813 |
| 3 1 | 3 2 | 27 | | -0.300219 |
| 3 1 | 4 2 | 28 | | -0.283958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017996 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015342 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015175 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021186 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.021396 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018403 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016260 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9170 %
Double Excitation Contribution (+/-): 0.0065 % / 1.0765 %
||T1||/||T2|| : 9.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.768102 |
| 3 1 | 2 2 | 26 | | 0.515440 |
| 3 1 | 4 2 | 28 | | -0.286839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032967 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.026687 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028487 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036846 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037024 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1310 %
Double Excitation Contribution (+/-): 0.0065 % / 0.8624 %
||T1||/||T2|| : 10.6808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.390851 |
| 3 1 | 3 2 | 27 | | 0.891788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019810 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019089 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030666 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021132 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.025519 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.031316 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029546 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018644
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3161903970 8.6039783764
2 0.5748433839 15.6422841804
3 0.5979982762 16.2723608507
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.637254563259222
@@ 4 2 -7.378601576344234
@@ 4 3 -7.355446684058773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5720 %
Double Excitation Contribution : 4.4280 %
||T1||/||T2|| : 4.6458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.966235 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.074762 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.056906 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.060784 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.084986 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.074761 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.064304 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043762 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.042593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195522
Printed all double excitations greater than 0.042086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1776 %
Double Excitation Contribution : 4.8224 %
||T1||/||T2|| : 4.4426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.803188 |
| 4 1 | 3 2 | 14 | | 0.526239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044519 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.056520 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.049524 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.060923 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056393 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.046112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7291 %
Double Excitation Contribution : 4.2709 %
||T1||/||T2|| : 4.7344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.544070 |
| 4 1 | 3 2 | 14 | | 0.809071 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.043274 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.042542 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.045968 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.057647 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059021 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.049210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041332
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
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 0.3170522532 8.6274306764
2 0.5743818737 15.6297258490
3 0.5970718015 16.2471501913
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.636392707065516
@@ 4 2 -7.379063086544239
@@ 4 3 -7.356373158772936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0932 %
Double Excitation Contribution (+/-): 0.0062 % / 0.9007 %
||T1||/||T2|| : 10.4533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.982826 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033266 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.026573 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.027824 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.037377 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037309 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.031302 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022011 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.021216 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.020351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1989 %
Double Excitation Contribution (+/-): 0.0068 % / 0.7943 %
||T1||/||T2|| : 11.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.759874 |
| 4 1 | 3 2 | 14 | | 0.617714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024103 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.018026 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.020060 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.027239 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024753 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.021073 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.018521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1915 %
Double Excitation Contribution (+/-): 0.0068 % / 0.8017 %
||T1||/||T2|| : 11.0764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.629026 |
| 4 1 | 3 2 | 14 | | 0.767896 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.021733 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.018185 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024613 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.022656 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019196 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022004 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.018823 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.024015 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024098 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.021855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017983
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.9534449602631900
Iter. 1: Coupled cluster CCSD energy : -7.9621579039971868
Iter. 2: Coupled cluster CCSD energy : -7.9654492152201257
Iter. 3: Coupled cluster CCSD energy : -7.9654345543799590
Iter. 4: Coupled cluster CCSD energy : -7.9654086668152706
Iter. 5: Coupled cluster CCSD energy : -7.9654339760371169
Iter. 6: Coupled cluster CCSD energy : -7.9654408142794626
Iter. 7: Coupled cluster CCSD energy : -7.9654394483230604
Iter. 8: Coupled cluster CCSD energy : -7.9654396332134958
Iter. 9: Coupled cluster CCSD energy : -7.9654396306119439
CCSD energy converged to within 0.10D-07 is -7.965439630612
Final 2-norm of the CC vector function: 1.06033136D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8908496898
Total RSTAR energy: -7.9534449603
Total CCSD energy: -7.9654396306
+--------------------------------------------+
! 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: 6609
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 0.1442298693 3.9246943889
2 0.2353965899 6.4054670501
3 0.2528076782 6.8792468638
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.821209761281304
@@ 1 2 -7.730043040689834
@@ 1 3 -7.712631952372592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9855 %
Double Excitation Contribution : 8.0145 %
||T1||/||T2|| : 3.3878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.784228 |
| 1 1 | 3 2 | 47 | | -0.497016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.072094 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.110826 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082397 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097170 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066841 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.067364 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.061681 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.191818
Printed all double excitations greater than 0.056620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5854 %
Double Excitation Contribution : 8.4146 %
||T1||/||T2|| : 3.2991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.873893 |
| 1 1 | 6 2 | 50 | | 0.220915 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.095241 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.062426 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.063998 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.101925 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117176 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.091977 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.060490 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076089 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.063798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.191401
Printed all double excitations greater than 0.058016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6222 %
Double Excitation Contribution : 7.3778 %
||T1||/||T2|| : 3.5432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.522126 |
| 1 1 | 2 2 | 46 | | 0.267215 |
| 1 1 | 3 2 | 47 | | 0.707741 |
| 1 1 | 7 2 | 51 | | 0.215348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.055560 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.057816 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.070535 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.060264 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074234 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099158 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064078 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.059163 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.054727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192481
Printed all double excitations greater than 0.054324
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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 0.1311960283 3.5700255329
2 0.2213550827 6.0233782012
3 0.2490615493 6.7773095096
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.834243602311682
@@ 1 2 -7.744084547948718
@@ 1 3 -7.716378081324845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8392 %
Double Excitation Contribution (+/-): 0.0128 % / 1.1480 %
||T1||/||T2|| : 9.2276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.772537 |
| 1 1 | 3 2 | 47 | | -0.526253 |
| 1 1 | 7 2 | 51 | | -0.215388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022224 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034304 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034269 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032900 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026582 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024669 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3645 %
Double Excitation Contribution (+/-): 0.0052 % / 1.6303 %
||T1||/||T2|| : 7.7552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.851727 |
| 1 1 | 4 2 | 48 | | 0.298530 |
| 1 1 | 6 2 | 50 | | 0.235394 |
| 1 1 | 7 2 | 51 | | 0.259901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043020 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.038610 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033941 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044428 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039223 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029461 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.034977 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026935 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9574 %
Double Excitation Contribution (+/-): 0.0078 % / 2.0348 %
||T1||/||T2|| : 6.9251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.602907 |
| 1 1 | 3 2 | 47 | | 0.706718 |
| 1 1 | 6 2 | 50 | | -0.223814 |
| 1 1 | 7 2 | 51 | | 0.224063 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.059806 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034719 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049191 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032524 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029081 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.034632 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031940 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028584
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1832502996 4.9864943077
2 0.2654995157 7.2246093294
3 0.3116216028 8.4796551626
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.782189331061410
@@ 2 2 -7.699940114905551
@@ 2 3 -7.653818027786532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3325 %
Double Excitation Contribution : 8.6675 %
||T1||/||T2|| : 3.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.703930 |
| 2 1 | 2 2 | 26 | | -0.585962 |
| 2 1 | 3 2 | 27 | | 0.194666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070630 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064832 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076276 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086139 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067175 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062638 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065358 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9283 %
Double Excitation Contribution : 8.0717 %
||T1||/||T2|| : 3.3748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.640014 |
| 2 1 | 2 2 | 26 | | 0.654451 |
| 2 1 | 4 2 | 28 | | -0.270406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060551 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068326 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082050 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067963 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.057724 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062602 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061917 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067364 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077215 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.191759
Printed all double excitations greater than 0.056821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5639 %
Double Excitation Contribution : 8.4361 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.923100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083695 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.069506 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078120 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099334 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122190 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.094541 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066658 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.084364 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.061913 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1637103946 4.4547864463
2 0.2583423634 7.0298533076
3 0.3034697653 8.2578323804
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.801729236023521
@@ 2 2 -7.707097267233253
@@ 2 3 -7.661969865287245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5231 %
Double Excitation Contribution (+/-): 0.0096 % / 1.4673 %
||T1||/||T2|| : 8.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.626024 |
| 2 1 | 2 2 | 26 | | 0.638390 |
| 2 1 | 3 2 | 27 | | -0.293895 |
| 2 1 | 4 2 | 28 | | -0.276992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026654 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.024649 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029839 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034807 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027997 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024331 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027361 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031109 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0069 % / 1.9924 %
||T1||/||T2|| : 7.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.757048 |
| 2 1 | 2 2 | 26 | | 0.523757 |
| 2 1 | 4 2 | 28 | | -0.292317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036729 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035144 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041138 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049785 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040190 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029894 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034317 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0237 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9696 %
||T1||/||T2|| : 7.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.368707 |
| 2 1 | 3 2 | 27 | | 0.894530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042834 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039352 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043045 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050120 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042365 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031712 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034356 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028116
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1832502996 4.9864943077
2 0.2654995157 7.2246093294
3 0.3116216028 8.4796551626
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.782189331061410
@@ 3 2 -7.699940114905560
@@ 3 3 -7.653818027786548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3325 %
Double Excitation Contribution : 8.6675 %
||T1||/||T2|| : 3.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.703930 |
| 3 1 | 2 2 | 26 | | -0.585962 |
| 3 1 | 3 2 | 27 | | 0.194666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070630 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064832 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076276 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086139 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067175 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062638 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065358 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191136
Printed all double excitations greater than 0.058881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9283 %
Double Excitation Contribution : 8.0717 %
||T1||/||T2|| : 3.3748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.640014 |
| 3 1 | 2 2 | 26 | | 0.654451 |
| 3 1 | 4 2 | 28 | | -0.270406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060551 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068326 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082050 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067963 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.057724 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062602 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061917 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067364 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077215 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.191759
Printed all double excitations greater than 0.056821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5639 %
Double Excitation Contribution : 8.4361 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.923100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083695 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.069506 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078120 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099334 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122190 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.094541 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066658 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.084364 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.061913 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058090
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1637103946 4.4547864463
2 0.2583423634 7.0298533076
3 0.3034697653 8.2578323804
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.801729236023518
@@ 3 2 -7.707097267233256
@@ 3 3 -7.661969865287261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5231 %
Double Excitation Contribution (+/-): 0.0096 % / 1.4673 %
||T1||/||T2|| : 8.1676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.626024 |
| 3 1 | 2 2 | 26 | | 0.638390 |
| 3 1 | 3 2 | 27 | | -0.293895 |
| 3 1 | 4 2 | 28 | | -0.276992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026654 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.024649 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029839 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034807 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027997 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024331 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027361 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031109 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0007 %
Double Excitation Contribution (+/-): 0.0069 % / 1.9924 %
||T1||/||T2|| : 7.0013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.757048 |
| 3 1 | 2 2 | 26 | | 0.523757 |
| 3 1 | 4 2 | 28 | | -0.292317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036729 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035144 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041138 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049785 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040190 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029894 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034317 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197991
Printed all double excitations greater than 0.028279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0237 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9696 %
||T1||/||T2|| : 7.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.368707 |
| 3 1 | 3 2 | 27 | | 0.894530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042834 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039352 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043045 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050120 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042365 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031712 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034356 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028116
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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 0.3093596123 8.4181032690
2 0.5549534398 15.1010512690
3 0.5855650281 15.9340349587
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.656080018323519
@@ 4 2 -7.410486190812491
@@ 4 3 -7.379874602542385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6313 %
Double Excitation Contribution : 8.3687 %
||T1||/||T2|| : 3.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.945392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.089897 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.065690 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.082893 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099738 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114734 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091446 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.072786 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077342 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.057875 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.191449
Printed all double excitations greater than 0.057857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.5834 %
Double Excitation Contribution : 31.4166 %
||T1||/||T2|| : 1.4775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.545183 |
| 4 1 | 3 2 | 14 | | 0.597216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.131911 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.131912 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191920 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.135943 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.126363 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.135943 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.126363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8913
Printed all single excitations greater than 0.165630
Printed all double excitations greater than 0.112101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6014 %
Double Excitation Contribution : 15.3986 %
||T1||/||T2|| : 2.3439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.776490 |
| 4 1 | 3 2 | 14 | | 0.488838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.078895 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.078895 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.086738 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.081507 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.081507 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.080866 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.086507 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.094699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.183958
Printed all double excitations greater than 0.078482
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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 0.3091850296 8.4133526324
2 0.5665508181 15.4166319866
3 0.5882594593 16.0073541614
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.656254601010684
@@ 4 2 -7.398888812483770
@@ 4 3 -7.377180171337923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9200 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0737 %
||T1||/||T2|| : 6.8613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976584 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.045690 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033434 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042312 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050370 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.058936 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.046887 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037512 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.039663 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029794 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.037837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0347 %
Double Excitation Contribution (+/-): 0.0075 % / 1.9578 %
||T1||/||T2|| : 7.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.758146 |
| 4 1 | 3 2 | 14 | | 0.609821 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034782 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031994 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038218 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.042456 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033099 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029569 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029513 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029020 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9126 %
Double Excitation Contribution (+/-): 0.0072 % / 2.0803 %
||T1||/||T2|| : 6.8488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.620749 |
| 4 1 | 3 2 | 14 | | 0.766042 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.028951 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032565 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036175 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.028920 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034811 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032098 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037243 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044584 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.035801 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028896
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.9654396306119439
Iter. 1: Coupled cluster CC3 energy : -7.9656206729927934
Iter. 2: Coupled cluster CC3 energy : -7.9656502829698290
Iter. 3: Coupled cluster CC3 energy : -7.9656602817682511
Iter. 4: Coupled cluster CC3 energy : -7.9656619624772294
Iter. 5: Coupled cluster CC3 energy : -7.9656618656559735
Iter. 6: Coupled cluster CC3 energy : -7.9656617350502623
Iter. 7: Coupled cluster CC3 energy : -7.9656617563116923
Iter. 8: Coupled cluster CC3 energy : -7.9656617693756147
Iter. 9: Coupled cluster CC3 energy : -7.9656617712066851
CC3 energy converged to within 0.10D-07 is -7.965661771207
Final 2-norm of the CC vector function: 2.50103816D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8908496898
Total RSTAR energy: -7.9654396306
Total CC3 energy: -7.9656617712
+--------------------------------------------+
! 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: 6609
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= 0.252808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1438195768 3.9135297611
2 0.2351356869 6.3983675184
3 0.2525721676 6.8728382926
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.821842194409895
@@ 1 2 -7.730526084280960
@@ 1 3 -7.713089603633834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7301 %
Double Excitation Contribution : 8.2699 %
||T1||/||T2|| : 3.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.782822 |
| 1 1 | 3 2 | 47 | | -0.496652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4177 %
Double Excitation Contribution : 8.5823 %
||T1||/||T2|| : 3.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.873303 |
| 1 1 | 6 2 | 50 | | 0.220825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096716 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063101 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065212 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103008 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118562 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.092622 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061152 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076753 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.064131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4570 %
Double Excitation Contribution : 7.5430 %
||T1||/||T2|| : 3.5010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.523082 |
| 1 1 | 2 2 | 46 | | 0.264935 |
| 1 1 | 3 2 | 47 | | 0.706763 |
| 1 1 | 7 2 | 51 | | 0.215116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.056186 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.058360 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071432 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.061440 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.075189 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100707 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064541 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.060063 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.055180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192309
Printed all double excitations greater than 0.054929
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= 0.252572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143820 3.913530
2 0.235136 6.398368
3 0.252572 6.872839
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 -7.713089594711099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7301 %
Double Excitation Contribution : 8.2699 %
||T1||/||T2|| : 3.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.782822 |
| 1 1 | 3 2 | 47 | | -0.496652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4177 %
Double Excitation Contribution : 8.5823 %
||T1||/||T2|| : 3.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.873303 |
| 1 1 | 6 2 | 50 | | 0.220825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096716 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063101 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065212 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103008 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118562 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.092622 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061152 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076753 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.064131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4570 %
Double Excitation Contribution : 7.5430 %
||T1||/||T2|| : 3.5010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.523082 |
| 1 1 | 2 2 | 46 | | 0.264935 |
| 1 1 | 3 2 | 47 | | 0.706763 |
| 1 1 | 7 2 | 51 | | 0.215116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.056186 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.058360 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071432 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.061440 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.075189 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100707 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064541 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.060063 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.055180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192309
Printed all double excitations greater than 0.054929
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= 0.235136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143821 3.913565
2 0.235136 6.398389
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.730525292235620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7302 %
Double Excitation Contribution : 8.2698 %
||T1||/||T2|| : 3.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.782822 |
| 1 1 | 3 2 | 47 | | -0.496653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4177 %
Double Excitation Contribution : 8.5823 %
||T1||/||T2|| : 3.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.873303 |
| 1 1 | 6 2 | 50 | | 0.220825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096716 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063101 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065212 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103008 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118562 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.092622 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061152 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076753 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.064131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058591
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143827 3.913742
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.821834378388633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7302 %
Double Excitation Contribution : 8.2698 %
||T1||/||T2|| : 3.3305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.782822 |
| 1 1 | 3 2 | 47 | | -0.496653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.191552
Printed all double excitations greater than 0.057515
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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= 0.249062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1311783672 3.5695449510
2 0.2212190989 6.0196778942
3 0.2488744499 6.7722182761
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.834483403968427
@@ 1 2 -7.744442672328017
@@ 1 3 -7.716787321311300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8071 %
Double Excitation Contribution (+/-): 0.0134 % / 1.1794 %
||T1||/||T2|| : 9.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.772622 |
| 1 1 | 3 2 | 47 | | -0.526198 |
| 1 1 | 7 2 | 51 | | -0.215049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3249 %
Double Excitation Contribution (+/-): 0.0055 % / 1.6696 %
||T1||/||T2|| : 7.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.851933 |
| 1 1 | 4 2 | 48 | | 0.298250 |
| 1 1 | 6 2 | 50 | | 0.235357 |
| 1 1 | 7 2 | 51 | | 0.259790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043798 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039403 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034306 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045085 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039483 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029850 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.035338 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027021 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9077 %
Double Excitation Contribution (+/-): 0.0082 % / 2.0841 %
||T1||/||T2|| : 6.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.602626 |
| 1 1 | 3 2 | 47 | | 0.706700 |
| 1 1 | 6 2 | 50 | | -0.223410 |
| 1 1 | 7 2 | 51 | | 0.224476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060938 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035034 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049912 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032700 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029400 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035146 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032331 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028930
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= 0.248874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131178 3.569545
2 0.221219 6.019678
3 0.248874 6.772218
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 -7.716787326415334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8071 %
Double Excitation Contribution (+/-): 0.0134 % / 1.1794 %
||T1||/||T2|| : 9.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.772622 |
| 1 1 | 3 2 | 47 | | -0.526198 |
| 1 1 | 7 2 | 51 | | -0.215049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3249 %
Double Excitation Contribution (+/-): 0.0055 % / 1.6696 %
||T1||/||T2|| : 7.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.851933 |
| 1 1 | 4 2 | 48 | | 0.298250 |
| 1 1 | 6 2 | 50 | | 0.235357 |
| 1 1 | 7 2 | 51 | | 0.259790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043798 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039403 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034306 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045085 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039483 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029850 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.035338 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027021 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9077 %
Double Excitation Contribution (+/-): 0.0082 % / 2.0841 %
||T1||/||T2|| : 6.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.602626 |
| 1 1 | 3 2 | 47 | | 0.706700 |
| 1 1 | 6 2 | 50 | | -0.223410 |
| 1 1 | 7 2 | 51 | | 0.224476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060938 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035034 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049912 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032700 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029400 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035146 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032331 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028930
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= 0.221219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131177 3.569516
2 0.221219 6.019666
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 -7.744443104949286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8071 %
Double Excitation Contribution (+/-): 0.0134 % / 1.1794 %
||T1||/||T2|| : 9.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.772622 |
| 1 1 | 3 2 | 47 | | -0.526198 |
| 1 1 | 7 2 | 51 | | -0.215049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3249 %
Double Excitation Contribution (+/-): 0.0055 % / 1.6696 %
||T1||/||T2|| : 7.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.851933 |
| 1 1 | 4 2 | 48 | | 0.298251 |
| 1 1 | 6 2 | 50 | | 0.235357 |
| 1 1 | 7 2 | 51 | | 0.259791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043798 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039403 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034306 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045085 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039483 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029850 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.035338 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027021 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025885
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131174 3.569426
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.834487781995398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8071 %
Double Excitation Contribution (+/-): 0.0134 % / 1.1794 %
||T1||/||T2|| : 9.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.772622 |
| 1 1 | 3 2 | 47 | | -0.526198 |
| 1 1 | 7 2 | 51 | | -0.215049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021844
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.311622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1829271399 4.9777006853
2 0.2652574754 7.2180230779
3 0.3113892967 8.4733337924
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.782734631342869
@@ 2 2 -7.700404295798974
@@ 2 3 -7.654272474467205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1218 %
Double Excitation Contribution : 8.8782 %
||T1||/||T2|| : 3.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.702587 |
| 2 1 | 2 2 | 26 | | -0.585642 |
| 2 1 | 3 2 | 27 | | 0.194845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7433 %
Double Excitation Contribution : 8.2567 %
||T1||/||T2|| : 3.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.640090 |
| 2 1 | 2 2 | 26 | | 0.653047 |
| 2 1 | 4 2 | 28 | | -0.270193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3924 %
Double Excitation Contribution : 8.6076 %
||T1||/||T2|| : 3.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058677
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= 0.311389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182927 4.977701
2 0.265257 7.218023
3 0.311389 8.473334
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 -7.654272463472648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1218 %
Double Excitation Contribution : 8.8782 %
||T1||/||T2|| : 3.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.702587 |
| 2 1 | 2 2 | 26 | | -0.585642 |
| 2 1 | 3 2 | 27 | | 0.194845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7433 %
Double Excitation Contribution : 8.2567 %
||T1||/||T2|| : 3.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.640090 |
| 2 1 | 2 2 | 26 | | 0.653047 |
| 2 1 | 4 2 | 28 | | -0.270193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3924 %
Double Excitation Contribution : 8.6076 %
||T1||/||T2|| : 3.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058677
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= 0.265257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182930 4.977785
2 0.265260 7.218088
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.700401910423433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1218 %
Double Excitation Contribution : 8.8782 %
||T1||/||T2|| : 3.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.702593 |
| 2 1 | 2 2 | 26 | | -0.585637 |
| 2 1 | 3 2 | 27 | | 0.194845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7433 %
Double Excitation Contribution : 8.2567 %
||T1||/||T2|| : 3.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.640085 |
| 2 1 | 2 2 | 26 | | 0.653052 |
| 2 1 | 4 2 | 28 | | -0.270194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061558 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069043 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083084 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068490 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063111 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078206 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057469
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182936 4.977933
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.782726104044254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1218 %
Double Excitation Contribution : 8.8782 %
||T1||/||T2|| : 3.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.702593 |
| 2 1 | 2 2 | 26 | | -0.585637 |
| 2 1 | 3 2 | 27 | | 0.194845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059593
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.303470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635838091 4.4513418811
2 0.2581531858 7.0247055241
3 0.3032888738 8.2529100725
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.802077962066229
@@ 2 2 -7.707508585396951
@@ 2 3 -7.662372897372742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
||T1||/||T2|| : 8.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.626022 |
| 2 1 | 2 2 | 26 | | 0.638209 |
| 2 1 | 3 2 | 27 | | -0.293714 |
| 2 1 | 4 2 | 28 | | -0.276914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9540 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
||T1||/||T2|| : 6.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.756662 |
| 2 1 | 2 2 | 26 | | 0.523974 |
| 2 1 | 4 2 | 28 | | -0.292368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9753 %
Double Excitation Contribution (+/-): 0.0071 % / 2.0176 %
||T1||/||T2|| : 6.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.367984 |
| 2 1 | 3 2 | 27 | | 0.894556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028459
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= 0.303289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163584 4.451342
2 0.258153 7.024705
3 0.303289 8.252910
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 -7.662372901559650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
||T1||/||T2|| : 8.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.626022 |
| 2 1 | 2 2 | 26 | | 0.638209 |
| 2 1 | 3 2 | 27 | | -0.293714 |
| 2 1 | 4 2 | 28 | | -0.276914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9540 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
||T1||/||T2|| : 6.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.756662 |
| 2 1 | 2 2 | 26 | | 0.523974 |
| 2 1 | 4 2 | 28 | | -0.292368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9753 %
Double Excitation Contribution (+/-): 0.0071 % / 2.0176 %
||T1||/||T2|| : 6.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.367984 |
| 2 1 | 3 2 | 27 | | 0.894556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028459
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= 0.258153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163583 4.451322
2 0.258152 7.024681
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.707509503127713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
||T1||/||T2|| : 8.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.626024 |
| 2 1 | 2 2 | 26 | | 0.638208 |
| 2 1 | 3 2 | 27 | | -0.293714 |
| 2 1 | 4 2 | 28 | | -0.276913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9540 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
||T1||/||T2|| : 6.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.756660 |
| 2 1 | 2 2 | 26 | | 0.523975 |
| 2 1 | 4 2 | 28 | | -0.292369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030238 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028608
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163582 4.451283
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.802080121145603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
||T1||/||T2|| : 8.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.626024 |
| 2 1 | 2 2 | 26 | | 0.638208 |
| 2 1 | 3 2 | 27 | | -0.293714 |
| 2 1 | 4 2 | 28 | | -0.276913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.311622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1829271399 4.9777006853
2 0.2652574754 7.2180230779
3 0.3113892967 8.4733337924
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.782734631342871
@@ 3 2 -7.700404295798975
@@ 3 3 -7.654272474467204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1218 %
Double Excitation Contribution : 8.8782 %
||T1||/||T2|| : 3.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.702587 |
| 3 1 | 2 2 | 26 | | -0.585642 |
| 3 1 | 3 2 | 27 | | 0.194845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7433 %
Double Excitation Contribution : 8.2567 %
||T1||/||T2|| : 3.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.640090 |
| 3 1 | 2 2 | 26 | | 0.653047 |
| 3 1 | 4 2 | 28 | | -0.270193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3924 %
Double Excitation Contribution : 8.6076 %
||T1||/||T2|| : 3.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058677
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= 0.311389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182927 4.977701
2 0.265257 7.218023
3 0.311389 8.473334
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 -7.654272463472649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1218 %
Double Excitation Contribution : 8.8782 %
||T1||/||T2|| : 3.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.702587 |
| 3 1 | 2 2 | 26 | | -0.585642 |
| 3 1 | 3 2 | 27 | | 0.194845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7433 %
Double Excitation Contribution : 8.2567 %
||T1||/||T2|| : 3.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.640090 |
| 3 1 | 2 2 | 26 | | 0.653047 |
| 3 1 | 4 2 | 28 | | -0.270193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3924 %
Double Excitation Contribution : 8.6076 %
||T1||/||T2|| : 3.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058677
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= 0.265257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182930 4.977785
2 0.265260 7.218088
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.700401910423435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1218 %
Double Excitation Contribution : 8.8782 %
||T1||/||T2|| : 3.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.702593 |
| 3 1 | 2 2 | 26 | | -0.585637 |
| 3 1 | 3 2 | 27 | | 0.194845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7433 %
Double Excitation Contribution : 8.2567 %
||T1||/||T2|| : 3.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.640085 |
| 3 1 | 2 2 | 26 | | 0.653052 |
| 3 1 | 4 2 | 28 | | -0.270194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061558 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069043 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083084 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068490 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063111 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078206 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191565
Printed all double excitations greater than 0.057469
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182936 4.977933
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.782726104044254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1218 %
Double Excitation Contribution : 8.8782 %
||T1||/||T2|| : 3.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.702593 |
| 3 1 | 2 2 | 26 | | -0.585637 |
| 3 1 | 3 2 | 27 | | 0.194845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190915
Printed all double excitations greater than 0.059593
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.303470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635838091 4.4513418811
2 0.2581531858 7.0247055241
3 0.3032888738 8.2529100725
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.802077962066229
@@ 3 2 -7.707508585396952
@@ 3 3 -7.662372897372742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
||T1||/||T2|| : 8.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.626022 |
| 3 1 | 2 2 | 26 | | 0.638209 |
| 3 1 | 3 2 | 27 | | -0.293714 |
| 3 1 | 4 2 | 28 | | -0.276914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9540 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
||T1||/||T2|| : 6.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.756662 |
| 3 1 | 2 2 | 26 | | 0.523974 |
| 3 1 | 4 2 | 28 | | -0.292368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9753 %
Double Excitation Contribution (+/-): 0.0071 % / 2.0176 %
||T1||/||T2|| : 6.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.367984 |
| 3 1 | 3 2 | 27 | | 0.894556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028459
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= 0.303289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163584 4.451342
2 0.258153 7.024705
3 0.303289 8.252910
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 -7.662372901559650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
||T1||/||T2|| : 8.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.626022 |
| 3 1 | 2 2 | 26 | | 0.638209 |
| 3 1 | 3 2 | 27 | | -0.293714 |
| 3 1 | 4 2 | 28 | | -0.276914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9540 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
||T1||/||T2|| : 6.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.756662 |
| 3 1 | 2 2 | 26 | | 0.523974 |
| 3 1 | 4 2 | 28 | | -0.292368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9753 %
Double Excitation Contribution (+/-): 0.0071 % / 2.0176 %
||T1||/||T2|| : 6.9563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.367984 |
| 3 1 | 3 2 | 27 | | 0.894556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028459
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= 0.258153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163583 4.451322
2 0.258152 7.024681
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.707509503127714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
||T1||/||T2|| : 8.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.626024 |
| 3 1 | 2 2 | 26 | | 0.638208 |
| 3 1 | 3 2 | 27 | | -0.293714 |
| 3 1 | 4 2 | 28 | | -0.276913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9540 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
||T1||/||T2|| : 6.9192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.756660 |
| 3 1 | 2 2 | 26 | | 0.523975 |
| 3 1 | 4 2 | 28 | | -0.292369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030238 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197943
Printed all double excitations greater than 0.028608
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163582 4.451283
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.802080121145603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4828 %
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
||T1||/||T2|| : 8.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.626024 |
| 3 1 | 2 2 | 26 | | 0.638208 |
| 3 1 | 3 2 | 27 | | -0.293714 |
| 3 1 | 4 2 | 28 | | -0.276913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024635
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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= 0.585565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3091229755 8.4116640557
2 0.5521921361 15.0259123720
3 0.5845703804 15.9069692185
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.656538795660795
@@ 4 2 -7.413469635148804
@@ 4 3 -7.381091390819023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4452 %
Double Excitation Contribution : 8.5548 %
||T1||/||T2|| : 3.2695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.944395 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091476 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066474 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084359 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100756 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116182 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092049 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073600 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077996 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191254
Printed all double excitations greater than 0.058497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9479 %
Double Excitation Contribution : 38.0521 %
||T1||/||T2|| : 1.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.505454 |
| 4 1 | 3 2 | 14 | | 0.577623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.153689 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.153689 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.218504 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.151848 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.141014 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.151848 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.141014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8775
Printed all single excitations greater than 0.157414
Printed all double excitations greater than 0.123373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8266 %
Double Excitation Contribution : 18.1734 %
||T1||/||T2|| : 2.1219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.802931 |
| 4 1 | 3 2 | 14 | | 0.411578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.097190 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.097190 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.104760 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.091029 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.091029 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.086961 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091597 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.180916
Printed all double excitations greater than 0.085261
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= 0.584570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309123 8.411665
2 0.552193 15.025930
3 0.584571 15.906976
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 -7.381091151695914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4452 %
Double Excitation Contribution : 8.5548 %
||T1||/||T2|| : 3.2695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.944395 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091476 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066474 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084359 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100756 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116182 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092049 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073600 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077996 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191254
Printed all double excitations greater than 0.058497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9482 %
Double Excitation Contribution : 38.0518 %
||T1||/||T2|| : 1.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.505463 |
| 4 1 | 3 2 | 14 | | 0.577619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.153688 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.153688 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.218503 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.151847 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.141013 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.151847 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.141013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8775
Printed all single excitations greater than 0.157414
Printed all double excitations greater than 0.123372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8262 %
Double Excitation Contribution : 18.1738 %
||T1||/||T2|| : 2.1219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.802926 |
| 4 1 | 3 2 | 14 | | 0.411584 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.097191 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.097191 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.104762 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.091030 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.091030 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.086961 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091597 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.180916
Printed all double excitations greater than 0.085261
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= 0.552193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309125 8.411712
2 0.552213 15.026486
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.413448554246104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4453 %
Double Excitation Contribution : 8.5547 %
||T1||/||T2|| : 3.2695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.944395 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091477 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066474 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084359 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100757 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116182 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092049 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073600 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077996 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191254
Printed all double excitations greater than 0.058497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9482 %
Double Excitation Contribution : 38.0518 %
||T1||/||T2|| : 1.2759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.505463 |
| 4 1 | 3 2 | 14 | | 0.577620 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.153688 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.153688 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.218503 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.151847 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.141014 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.151847 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.141014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8775
Printed all single excitations greater than 0.157414
Printed all double excitations greater than 0.123372
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309138 8.412068
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.656523966788283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4535 %
Double Excitation Contribution : 8.5465 %
||T1||/||T2|| : 3.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.944439 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091393 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066429 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084289 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100698 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116121 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092022 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073566 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077984 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191263
Printed all double excitations greater than 0.058469
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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= 0.588259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3089965526 8.4082239110
2 0.5663706014 15.4117280389
3 0.5880516352 16.0016989799
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.656665218654962
@@ 4 2 -7.399291169845817
@@ 4 3 -7.377610136036656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8694 %
Double Excitation Contribution (+/-): 0.0067 % / 2.1239 %
||T1||/||T2|| : 6.7775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046608 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033891 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043155 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050993 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059756 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047256 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037981 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040045 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029898 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9837 %
Double Excitation Contribution (+/-): 0.0080 % / 2.0084 %
||T1||/||T2|| : 6.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.758591 |
| 4 1 | 3 2 | 14 | | 0.608909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035521 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032667 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038740 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043105 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033404 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029982 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029764 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029321 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8539 %
Double Excitation Contribution (+/-): 0.0076 % / 2.1385 %
||T1||/||T2|| : 6.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.619562 |
| 4 1 | 3 2 | 14 | | 0.766611 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029482 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032934 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036613 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035463 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032693 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037672 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045223 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.036084 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029299
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= 0.588052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308997 8.408224
2 0.566371 15.411728
3 0.588052 16.001699
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 -7.377610140781239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8694 %
Double Excitation Contribution (+/-): 0.0067 % / 2.1239 %
||T1||/||T2|| : 6.7775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046608 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033891 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043155 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050993 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059756 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047256 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037981 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040045 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029898 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9837 %
Double Excitation Contribution (+/-): 0.0080 % / 2.0084 %
||T1||/||T2|| : 6.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.758591 |
| 4 1 | 3 2 | 14 | | 0.608909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035521 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032667 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038740 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043105 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033404 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029982 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029764 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029321 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8539 %
Double Excitation Contribution (+/-): 0.0076 % / 2.1385 %
||T1||/||T2|| : 6.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.619562 |
| 4 1 | 3 2 | 14 | | 0.766611 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029482 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032934 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036613 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035463 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032693 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037672 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045223 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.036084 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029299
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= 0.566371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308996 8.408207
2 0.566370 15.411715
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 -7.399291648727497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8694 %
Double Excitation Contribution (+/-): 0.0067 % / 2.1239 %
||T1||/||T2|| : 6.7775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976339 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046608 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033891 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043155 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050993 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059756 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047256 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037981 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040045 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029898 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9837 %
Double Excitation Contribution (+/-): 0.0080 % / 2.0084 %
||T1||/||T2|| : 6.9710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.758591 |
| 4 1 | 3 2 | 14 | | 0.608909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035521 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032667 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038740 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043105 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033404 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029982 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029764 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029321 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197973
Printed all double excitations greater than 0.028399
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309005 8.408441
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.656657248762955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8715 %
Double Excitation Contribution (+/-): 0.0067 % / 2.1218 %
||T1||/||T2|| : 6.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.976350 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046562 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033866 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043115 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050961 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059723 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047242 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037965 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040038 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029901 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8908496898
Total MP2 energy: -7.9533411885
Total CC2 energy: -7.9534449603
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1522891 | 4.14400 | 33423.586 | 96.43 |
| ^1A1 | 2 | 0.2421086 | 6.58811 | 53136.698 | 95.63 |
| ^1A1 | 3 | 0.2578846 | 7.01740 | 56599.131 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1341154 | 3.64947 | 29434.935 | 99.49 |
| ^3A1 | 2 | 0.2257016 | 6.14165 | 49535.782 | 99.24 |
| ^3A1 | 3 | 0.2536269 | 6.90154 | 55664.663 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1913288 | 5.20632 | 41991.825 | 95.67 |
| ^1B1 | 2 | 0.2711295 | 7.37781 | 59506.051 | 95.55 |
| ^1B1 | 3 | 0.3196568 | 8.69830 | 70156.551 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1686352 | 4.58880 | 37011.143 | 99.47 |
| ^3B1 | 2 | 0.2630265 | 7.15731 | 57727.642 | 98.92 |
| ^3B1 | 3 | 0.3104587 | 8.44801 | 68137.801 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1913288 | 5.20632 | 41991.825 | 95.67 |
| ^1B2 | 2 | 0.2711295 | 7.37781 | 59506.051 | 95.55 |
| ^1B2 | 3 | 0.3196568 | 8.69830 | 70156.551 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1686352 | 4.58880 | 37011.143 | 99.47 |
| ^3B2 | 2 | 0.2630265 | 7.15731 | 57727.642 | 98.92 |
| ^3B2 | 3 | 0.3104587 | 8.44801 | 68137.801 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3161904 | 8.60398 | 69395.770 | 95.57 |
| ^1A2 | 2 | 0.5748434 | 15.64228 | 126163.539 | 95.18 |
| ^1A2 | 3 | 0.5979983 | 16.27236 | 131245.450 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3170523 | 8.62743 | 69584.926 | 99.09 |
| ^3A2 | 2 | 0.5743819 | 15.62973 | 126062.249 | 99.20 |
| ^3A2 | 3 | 0.5970718 | 16.24715 | 131042.112 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8011558966
2 ^1A1 -7.7113363490
3 ^1A1 -7.6955603438
1 ^3A1 -7.8193295273
2 ^3A1 -7.7277433296
3 ^3A1 -7.6998180893
1 ^1B1 -7.7621161242
2 ^1B1 -7.6823154383
3 ^1B1 -7.6337881900
1 ^3B1 -7.7848097849
2 ^3B1 -7.6904184665
3 ^3B1 -7.6429862921
1 ^1B2 -7.7621161242
2 ^1B2 -7.6823154383
3 ^1B2 -7.6337881900
1 ^3B2 -7.7848097849
2 ^3B2 -7.6904184665
3 ^3B2 -7.6429862921
1 ^1A2 -7.6372545633
2 ^1A2 -7.3786015763
3 ^1A2 -7.3554466841
1 ^3A2 -7.6363927071
2 ^3A2 -7.3790630865
3 ^3A2 -7.3563731588
Total SCF energy: -7.8908496898
Total RSTAR energy: -7.9534449603
Total CCSD energy: -7.9654396306
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1442299 | 3.92469 | 31654.797 | 91.99 |
| ^1A1 | 2 | 0.2353966 | 6.40547 | 51663.579 | 91.59 |
| ^1A1 | 3 | 0.2528077 | 6.87925 | 55484.871 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1311960 | 3.57003 | 28794.200 | 98.84 |
| ^3A1 | 2 | 0.2213551 | 6.02338 | 48581.825 | 98.36 |
| ^3A1 | 3 | 0.2490615 | 6.77731 | 54662.691 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1832503 | 4.98649 | 40218.792 | 91.33 |
| ^1B1 | 2 | 0.2654995 | 7.22461 | 58270.408 | 91.93 |
| ^1B1 | 3 | 0.3116216 | 8.47966 | 68393.036 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1637104 | 4.45479 | 35930.278 | 98.52 |
| ^3B1 | 2 | 0.2583424 | 7.02985 | 56699.594 | 98.00 |
| ^3B1 | 3 | 0.3034698 | 8.25783 | 66603.914 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1832503 | 4.98649 | 40218.792 | 91.33 |
| ^1B2 | 2 | 0.2654995 | 7.22461 | 58270.408 | 91.93 |
| ^1B2 | 3 | 0.3116216 | 8.47966 | 68393.036 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1637104 | 4.45479 | 35930.278 | 98.52 |
| ^3B2 | 2 | 0.2583424 | 7.02985 | 56699.594 | 98.00 |
| ^3B2 | 3 | 0.3034698 | 8.25783 | 66603.914 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3093596 | 8.41810 | 67896.586 | 91.63 |
| ^1A2 | 2 | 0.5549534 | 15.10105 | 121798.201 | 68.58 |
| ^1A2 | 3 | 0.5855650 | 15.93403 | 128516.667 | 84.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3091850 | 8.41335 | 67858.270 | 97.92 |
| ^3A2 | 2 | 0.5665508 | 15.41663 | 124343.531 | 98.03 |
| ^3A2 | 3 | 0.5882595 | 16.00735 | 129108.027 | 97.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8212097613
2 ^1A1 -7.7300430407
3 ^1A1 -7.7126319524
1 ^3A1 -7.8342436023
2 ^3A1 -7.7440845479
3 ^3A1 -7.7163780813
1 ^1B1 -7.7821893311
2 ^1B1 -7.6999401149
3 ^1B1 -7.6538180278
1 ^3B1 -7.8017292360
2 ^3B1 -7.7070972672
3 ^3B1 -7.6619698653
1 ^1B2 -7.7821893311
2 ^1B2 -7.6999401149
3 ^1B2 -7.6538180278
1 ^3B2 -7.8017292360
2 ^3B2 -7.7070972672
3 ^3B2 -7.6619698653
1 ^1A2 -7.6560800183
2 ^1A2 -7.4104861908
3 ^1A2 -7.3798746025
1 ^3A2 -7.6562546010
2 ^3A2 -7.3988888125
3 ^3A2 -7.3771801713
Total SCF energy: -7.8908496898
Total RSTAR energy: -7.9654396306
Total CC3 energy: -7.9656617712
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1438274 | 3.91374 | 31566.464 | 91.73 |
| ^1A1 | 2 | 0.2351365 | 6.39839 | 51606.492 | 91.42 |
| ^1A1 | 3 | 0.2525722 | 6.87284 | 55433.185 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1311740 | 3.56943 | 28789.363 | 98.81 |
| ^3A1 | 2 | 0.2212187 | 6.01967 | 48551.885 | 98.32 |
| ^3A1 | 3 | 0.2488744 | 6.77222 | 54621.627 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1829357 | 4.97793 | 40149.738 | 91.12 |
| ^1B1 | 2 | 0.2652599 | 7.21809 | 58217.810 | 91.74 |
| ^1B1 | 3 | 0.3113893 | 8.47333 | 68342.053 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1635817 | 4.45128 | 35902.022 | 98.48 |
| ^3B1 | 2 | 0.2581523 | 7.02468 | 56657.873 | 97.95 |
| ^3B1 | 3 | 0.3032889 | 8.25291 | 66564.212 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1829357 | 4.97793 | 40149.738 | 91.12 |
| ^1B2 | 2 | 0.2652599 | 7.21809 | 58217.810 | 91.74 |
| ^1B2 | 3 | 0.3113893 | 8.47333 | 68342.053 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1635817 | 4.45128 | 35902.022 | 98.48 |
| ^3B2 | 2 | 0.2581523 | 7.02468 | 56657.873 | 97.95 |
| ^3B2 | 3 | 0.3032889 | 8.25291 | 66564.212 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3091378 | 8.41207 | 67847.905 | 91.45 |
| ^1A2 | 2 | 0.5522132 | 15.02649 | 121196.791 | 61.95 |
| ^1A2 | 3 | 0.5845706 | 15.90698 | 128298.420 | 81.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3090045 | 8.40844 | 67818.653 | 97.87 |
| ^3A2 | 2 | 0.5663701 | 15.41172 | 124303.873 | 97.98 |
| ^3A2 | 3 | 0.5880516 | 16.00170 | 129062.414 | 97.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8218343784
2 ^1A1 -7.7305252922
3 ^1A1 -7.7130895947
1 ^3A1 -7.8344877820
2 ^3A1 -7.7444431049
3 ^3A1 -7.7167873264
1 ^1B1 -7.7827261040
2 ^1B1 -7.7004019104
3 ^1B1 -7.6542724635
1 ^3B1 -7.8020801211
2 ^3B1 -7.7075095031
3 ^3B1 -7.6623729016
1 ^1B2 -7.7827261040
2 ^1B2 -7.7004019104
3 ^1B2 -7.6542724635
1 ^3B2 -7.8020801211
2 ^3B2 -7.7075095031
3 ^3B2 -7.6623729016
1 ^1A2 -7.6565239668
2 ^1A2 -7.4134485542
3 ^1A2 -7.3810911517
1 ^3A2 -7.6566572488
2 ^3A2 -7.3992916487
3 ^3A2 -7.3776101408
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2085.988 533.135
Date and time (Linux) : Sat Jan 18 07:30:54 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 49 seconds
Total wall time used in DALTON: 8 minutes 54 seconds
Date and time (Linux) : Sat Jan 18 07:30:54 2020
Host name : nazare094.cluster
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