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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-16.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 1.600
*******************************************************************
*********** 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 -0.20096637 Isotope 1
1 : 0.00000000 0.00000000 1.39903363 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 -0.2009663714
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.631736 0.000000 1.000000 0.000000
IC 0.631736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 799984.68 MHz ( 26.684616 cm-1)
@ Nuclear repulsion energy : 1.875000000000 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 0.79613451 2.02357196 6.74990951
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 1.33 seconds
Total CPU time used in HERMIT: 1.49 seconds
Total wall time used in HERMIT: 0.38 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
-2.546277 -0.531719 -0.157485 -0.068519
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 -7.74229183693 1.09D+00 -7.74D+00 2 0 0 0
Virial theorem: -V/T = 1.876917
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.78240964705 1.92D-01 -4.01D-02 2 0 0 0
Virial theorem: -V/T = 1.910242
@ MULPOP Li 0.26; H -0.26;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.78759687911 5.90D-02 -5.19D-03 2 0 0 0
Virial theorem: -V/T = 1.914030
@ MULPOP Li 0.25; H -0.25;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.78882580085 2.07D-02 -1.23D-03 2 0 0 0
Virial theorem: -V/T = 1.915229
@ MULPOP Li 0.28; H -0.28;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.78908412676 4.39D-03 -2.58D-04 2 0 0 0
Virial theorem: -V/T = 1.915643
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 6 -7.78909858606 5.88D-04 -1.45D-05 2 0 0 0
Virial theorem: -V/T = 1.915702
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 7 -7.78909880278 6.05D-05 -2.17D-07 2 0 0 0
Virial theorem: -V/T = 1.915718
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 8 -7.78909880396 7.23D-06 -1.18D-09 2 0 0 0
Virial theorem: -V/T = 1.915718
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 9 -7.78909880398 1.24D-06 -1.39D-11 2 0 0 0
Virial theorem: -V/T = 1.915718
@ MULPOP Li 0.29; H -0.29;
-----------------------------------------------------------------------------
@ 10 -7.78909880398 3.39D-07 -5.13D-13 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.789098803976 3.39D-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 -2.46081534 -0.31575559 0.00154783 0.04908894 0.05952404
0.14718596 0.17211740 0.18224653 0.19076222 0.35661065
0.39063821 0.44466821 0.46366731 0.47342317 0.51020337
0.68763251 0.80427214 0.93147617 1.00422164 1.01781599
1.13530607 1.22900518
2 B1 0.03172858 0.10472906 0.17886512 0.28140201 0.45547977
0.49640723 0.50427160 0.64538603 0.98513756 1.19795995
1.25530505 1.26102242 1.33525611 1.36033412 1.71925869
1.98726649 2.77205468 3.62547552 4.30418207 5.34895583
3 B2 0.03172858 0.10472906 0.17886512 0.28140201 0.45547977
0.49640723 0.50427160 0.64538603 0.98513756 1.19795995
1.25530505 1.26102242 1.33525611 1.36033412 1.71925869
1.98726649 2.77205468 3.62547552 4.30418207 5.34895583
4 A2 0.17211740 0.46366731 0.51020337 1.00422164 1.22900518
1.25536862 1.33529967 1.98212379 3.09403927 6.36435118
8.89835640
E(LUMO) : 0.00154783 au (symmetry 1)
- E(HOMO) : -0.31575559 au (symmetry 1)
------------------------------------------
gap : 0.31730341 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.238 0.325
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.789098803976
@ Nuclear repulsion: 1.875000000000
@ Electronic energy: -9.664098803976
@ Final gradient norm: 0.000000338922
Date and time (Linux) : Sat Jan 18 07:22:01 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 0.9907 0.0009 0.0075 -0.0163 0.0459 0.0130 -0.0000
2 Li :s 0.0030 0.3670 0.0605 0.0186 -0.0150 0.0991 -0.0000
3 Li :s 0.0081 -0.0071 12.2650 -15.5511 37.1551 39.2984 -0.0000
4 Li :s 0.0013 0.3772 -20.1268 35.8373 -58.9422 -73.3723 0.0000
5 Li :s 0.0000 0.0095 2.7241 -4.0417 5.4989 4.7400 -0.0000
6 Li :pz 0.0007 0.1561 -0.0472 0.0254 0.0567 0.0070 -0.0000
7 Li :pz -0.0134 0.0831 -0.0061 2.5525 1.1654 -6.0457 0.0000
8 Li :pz -0.0006 0.0500 0.1954 1.4254 1.8694 -1.0304 0.0000
9 Li :pz 0.0001 0.0020 -0.5629 -1.3491 -1.0663 0.6351 -0.0000
10 Li :dxx -0.0012 -0.0035 -0.0211 -0.0299 -0.0554 -0.0083 -0.4128
11 Li :dyy -0.0012 -0.0035 -0.0211 -0.0299 -0.0554 -0.0083 0.4128
12 Li :dzz 0.0001 0.0105 -0.0534 0.1550 -0.1506 -0.5047 0.0000
13 Li :dxx -0.0051 -0.0034 0.2008 -0.4294 0.3134 2.2874 1.8491
14 Li :dyy -0.0051 -0.0034 0.2008 -0.4294 0.3134 2.2874 -1.8491
15 Li :dzz 0.0007 0.0069 0.2369 -0.5239 0.7781 1.4938 -0.0000
16 Li :dxx -0.0001 -0.0311 2.2086 -4.0038 6.5329 8.4009 -0.9125
17 Li :dyy -0.0001 -0.0311 2.2086 -4.0038 6.5329 8.4009 0.9125
18 Li :dzz -0.0009 -0.0280 2.3866 -3.6489 6.8460 9.9064 -0.0000
19 Li :fxxz 0.0007 0.0058 0.0213 -0.0909 0.0240 0.4192 -0.0144
20 Li :fyyz 0.0007 0.0058 0.0213 -0.0909 0.0240 0.4192 0.0144
21 Li :fzzz 0.0007 0.0095 0.0083 -0.0650 0.0058 0.2205 -0.0000
22 Li :fxxz 0.0009 0.0033 0.0270 -0.1924 -0.0069 0.8878 0.0411
23 Li :fyyz 0.0009 0.0033 0.0270 -0.1924 -0.0069 0.8878 -0.0411
24 Li :fzzz 0.0008 0.0034 0.0576 -0.1332 0.0896 0.9515 -0.0000
25 Li :g500 0.0004 0.0000 -0.0072 -0.0005 -0.0109 -0.0576 -0.1406
26 Li :g500 0.0008 0.0000 -0.0144 -0.0010 -0.0218 -0.1153 -0.0000
27 Li :g500 0.0001 -0.0006 -0.0151 0.0246 -0.0473 -0.0974 -0.1411
28 Li :g500 0.0004 0.0000 -0.0072 -0.0005 -0.0109 -0.0576 0.1406
29 Li :g500 0.0001 -0.0006 -0.0151 0.0246 -0.0473 -0.0974 0.1411
30 Li :g500 -0.0003 0.0001 -0.0067 0.0308 -0.0304 -0.0528 0.0000
31 H :s 0.1403 0.9048 -0.1290 0.1286 0.1497 0.1440 0.0000
32 H :s -0.0254 -0.0303 0.0469 -0.0080 0.0807 0.2765 -0.0000
33 H :s -0.0532 -0.1477 0.1009 -1.6151 -0.4298 5.6687 -0.0000
34 H :s -0.0370 -0.0453 -1.5336 -2.9079 -4.8982 -7.5947 0.0000
35 H :pz -0.0117 -0.0054 0.0134 -0.0358 0.0093 0.1562 -0.0000
36 H :pz 0.0233 0.0019 -0.0484 0.1408 -0.0427 -0.6376 0.0000
37 H :pz -0.0033 -0.0226 -0.0363 0.2316 -0.0203 -0.8938 0.0000
41 H :dxx -0.0012 -0.0002 0.0074 0.0080 0.0180 0.0205 0.0016
42 H :dyy -0.0012 -0.0002 0.0074 0.0080 0.0180 0.0205 -0.0016
43 H :dzz -0.0022 0.0034 0.0078 -0.0089 0.0159 0.0627 -0.0000
44 H :fxxz -0.0026 -0.0017 0.0044 -0.0125 0.0033 0.0540 0.0001
45 H :fyyz -0.0026 -0.0017 0.0044 -0.0125 0.0033 0.0540 -0.0001
46 H :fzzz -0.0031 -0.0020 0.0047 -0.0125 0.0037 0.0551 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0706 -0.0427 0.0243 0.1342 0.0248
2 Li :s 0.2694 -0.1200 -0.1151 0.3855 -0.1210
3 Li :s 45.9708 -45.7120 74.9849 -15.1014 34.8149
4 Li :s -85.0571 47.1204-120.6920 54.5915 -52.1501
5 Li :s 5.7717 -2.3491 4.9845 -3.2056 2.6895
6 Li :pz -0.0233 0.0923 -0.0091 0.0452 0.0501
7 Li :pz -0.0652 -4.7109 -14.6870 0.1879 8.3007
8 Li :pz -0.8502 -5.3632 2.3941 3.6378 0.7165
9 Li :pz 0.1365 1.3644 -0.1146 -0.5458 -0.2753
10 Li :dxx 0.0696 0.0915 0.5490 0.0987 0.3200
11 Li :dyy 0.0696 0.0915 0.5490 0.0987 0.3200
12 Li :dzz -0.0248 0.4089 -2.7920 -2.0455 0.3685
13 Li :dxx -0.6005 -0.3912 4.1122 0.7569 -4.0573
14 Li :dyy -0.6005 -0.3912 4.1122 0.7569 -4.0573
15 Li :dzz 0.5116 -1.9015 9.6162 7.9510 -0.0679
16 Li :dxx 10.0428 -5.6566 15.9358 -6.1279 6.6760
17 Li :dyy 10.0428 -5.6566 15.9358 -6.1279 6.6760
18 Li :dzz 8.6679 -7.5624 18.6324 -4.9750 5.0675
19 Li :fxxz -0.0698 -0.0421 1.2073 0.2061 -0.4896
20 Li :fyyz -0.0698 -0.0421 1.2073 0.2061 -0.4896
21 Li :fzzz -0.0012 0.0477 0.5307 -0.0266 -0.2187
22 Li :fxxz -0.2551 -0.0489 2.9895 1.1110 -1.1694
23 Li :fyyz -0.2551 -0.0489 2.9895 1.1110 -1.1694
24 Li :fzzz -0.3027 -0.4022 3.3313 1.2138 -1.2532
25 Li :g500 0.0456 0.0218 0.0292 0.0274 0.1880
26 Li :g500 0.0912 0.0436 0.0584 0.0549 0.3761
27 Li :g500 0.0133 0.1219 -0.5073 -0.5426 0.1420
28 Li :g500 0.0456 0.0218 0.0292 0.0274 0.1880
29 Li :g500 0.0133 0.1219 -0.5073 -0.5426 0.1420
30 Li :g500 -0.0263 0.0870 -0.5820 -0.5945 -0.0195
31 H :s 0.0459 0.2247 -0.2231 0.2767 0.3205
32 H :s -0.0495 -0.2438 0.5403 -0.2244 -0.2854
33 H :s -1.2794 0.9835 19.0569 6.7654 -7.6452
34 H :s 6.7151 22.3685 -42.9925 -31.3102 7.7813
35 H :pz -0.0117 -0.0030 0.2901 -0.0940 -0.1689
36 H :pz 0.0526 0.0096 -1.2449 0.2928 0.6836
37 H :pz 0.0799 -0.0462 -2.7817 -0.5818 0.9896
41 H :dxx -0.0034 -0.0530 0.0204 -0.0549 -0.0156
42 H :dyy -0.0034 -0.0530 0.0204 -0.0549 -0.0156
43 H :dzz 0.0034 -0.0288 0.1245 -0.0557 -0.0438
44 H :fxxz -0.0038 0.0005 0.0971 -0.0365 -0.0580
45 H :fyyz -0.0038 0.0005 0.0971 -0.0365 -0.0580
46 H :fzzz -0.0041 -0.0011 0.1004 -0.0355 -0.0604
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0191 -0.0674 -0.0225 -0.1122 -0.0232 0.0000 0.0365
2 Li :px -0.1702 -0.4235 -0.5204 0.3582 0.9594 -0.0000 -0.0473
3 Li :px -0.5741 -2.2228 -0.3638 2.9713 0.1980 0.0000 0.1517
4 Li :px 1.2783 1.3189 0.1317 -0.9947 -0.0424 0.0000 -0.0446
5 Li :dxz -0.1769 -0.0966 -0.9674 0.4907 1.8586 -0.0000 -1.0651
6 Li :dxz 0.4359 -0.2905 3.8237 -0.1004 -7.7074 0.0000 4.5614
7 Li :dxz -0.1799 0.3066 -1.7983 -0.0098 1.5590 -0.0000 -0.9534
8 Li :fxxx 0.0123 0.0159 0.0335 -0.0495 0.0132 0.0830 0.1180
9 Li :fxyy 0.0123 0.0159 0.0335 -0.0495 0.0132 -0.2491 0.1180
10 Li :fxzz -0.0400 -0.0875 -0.0735 0.2499 -0.0433 -0.0000 -0.2323
11 Li :fxxx 0.0578 0.1373 0.0393 -0.3834 -0.2454 -0.2637 -0.2099
12 Li :fxyy 0.0578 0.1373 0.0393 -0.3834 -0.2454 0.7911 -0.2099
13 Li :fxzz 0.0576 0.1247 0.1221 -0.3952 0.4525 0.0000 0.6794
14 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 0.0070 -0.2936
15 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 -0.0211 -0.2936
16 Li :g500 -0.0515 -0.0129 -0.3177 0.1101 0.6616 -0.0000 -0.3309
17 H :px 0.0048 0.0075 -0.0198 -0.0130 -0.2994 0.0000 -0.3741
18 H :px -0.0153 -0.0394 0.0612 0.0336 1.1240 -0.0000 1.4374
19 H :px 0.2246 0.4421 0.2841 -1.2326 -1.1324 0.0000 -0.4465
21 H :dxz -0.0101 -0.0227 -0.0069 0.0631 -0.0103 -0.0000 -0.0279
22 H :fxxx 0.0015 0.0034 -0.0074 -0.0037 -0.1085 -0.0013 -0.1401
23 H :fxyy 0.0015 0.0034 -0.0074 -0.0037 -0.1085 0.0039 -0.1401
24 H :fxzz 0.0015 0.0030 -0.0071 -0.0034 -0.1119 0.0000 -0.1391
Orbital 8 9 10
1 Li :px 0.3074 0.0226 0.0934
2 Li :px 4.6992 -3.0812 -2.8927
3 Li :px 2.6341 -0.1981 -0.2586
4 Li :px -0.6829 0.0335 0.0542
5 Li :dxz 1.3608 -3.9338 -0.9041
6 Li :dxz -1.3202 12.4665 -0.1205
7 Li :dxz 0.1229 -1.5005 0.0377
8 Li :fxxx -0.1427 0.1535 0.3090
9 Li :fxyy -0.1427 0.1535 0.3090
10 Li :fxzz 0.6168 -0.1964 -0.6673
11 Li :fxxx -0.8958 0.2914 0.2149
12 Li :fxyy -0.8958 0.2914 0.2149
13 Li :fxzz -0.9569 0.2076 0.5158
14 Li :g500 0.1352 -1.1817 0.2673
15 Li :g500 0.1352 -1.1817 0.2673
16 Li :g500 0.3414 -1.3455 -0.3970
17 H :px -0.0014 0.1372 -0.8410
18 H :px 0.0398 -0.5863 3.1650
19 H :px -2.9663 2.1588 0.9562
20 H :dxz -0.0171 -0.0021 -0.0097
21 H :dxz 0.1354 0.0014 0.0044
22 H :fxxx -0.0017 0.0505 -0.3081
23 H :fxyy -0.0017 0.0505 -0.3081
24 H :fxzz -0.0006 0.0502 -0.3075
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0191 -0.0674 -0.0225 -0.1122 -0.0232 -0.0000 0.0365
2 Li :py -0.1702 -0.4235 -0.5204 0.3582 0.9594 0.0000 -0.0473
3 Li :py -0.5741 -2.2228 -0.3638 2.9713 0.1980 0.0000 0.1517
4 Li :py 1.2783 1.3189 0.1317 -0.9947 -0.0424 0.0000 -0.0446
5 Li :dyz -0.1769 -0.0966 -0.9674 0.4907 1.8586 0.0000 -1.0651
6 Li :dyz 0.4359 -0.2905 3.8237 -0.1004 -7.7074 -0.0000 4.5614
7 Li :dyz -0.1799 0.3066 -1.7983 -0.0098 1.5590 -0.0000 -0.9534
8 Li :fxxy 0.0123 0.0159 0.0335 -0.0495 0.0132 -0.2491 0.1180
9 Li :fyyy 0.0123 0.0159 0.0335 -0.0495 0.0132 0.0830 0.1180
10 Li :fyzz -0.0400 -0.0875 -0.0735 0.2499 -0.0433 0.0000 -0.2323
11 Li :fxxy 0.0578 0.1373 0.0393 -0.3834 -0.2454 0.7911 -0.2099
12 Li :fyyy 0.0578 0.1373 0.0393 -0.3834 -0.2454 -0.2637 -0.2099
13 Li :fyzz 0.0576 0.1247 0.1221 -0.3952 0.4525 -0.0000 0.6794
14 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 -0.0211 -0.2936
15 Li :g500 -0.0374 0.0160 -0.2947 0.0310 0.6310 0.0070 -0.2936
16 Li :g500 -0.0515 -0.0129 -0.3177 0.1101 0.6616 0.0000 -0.3309
17 H :py 0.0048 0.0075 -0.0198 -0.0130 -0.2994 0.0000 -0.3741
18 H :py -0.0153 -0.0394 0.0612 0.0336 1.1240 -0.0000 1.4374
19 H :py 0.2246 0.4421 0.2841 -1.2326 -1.1324 -0.0000 -0.4465
21 H :dyz -0.0101 -0.0227 -0.0069 0.0631 -0.0103 0.0000 -0.0279
22 H :fxxy 0.0015 0.0034 -0.0074 -0.0037 -0.1085 0.0039 -0.1401
23 H :fyyy 0.0015 0.0034 -0.0074 -0.0037 -0.1085 -0.0013 -0.1401
24 H :fyzz 0.0015 0.0030 -0.0071 -0.0034 -0.1119 0.0000 -0.1391
Orbital 8 9 10
1 Li :py 0.3074 0.0226 0.0934
2 Li :py 4.6992 -3.0812 -2.8927
3 Li :py 2.6341 -0.1981 -0.2586
4 Li :py -0.6829 0.0335 0.0542
5 Li :dyz 1.3608 -3.9338 -0.9041
6 Li :dyz -1.3202 12.4665 -0.1205
7 Li :dyz 0.1229 -1.5005 0.0377
8 Li :fxxy -0.1427 0.1535 0.3090
9 Li :fyyy -0.1427 0.1535 0.3090
10 Li :fyzz 0.6168 -0.1964 -0.6673
11 Li :fxxy -0.8958 0.2914 0.2149
12 Li :fyyy -0.8958 0.2914 0.2149
13 Li :fyzz -0.9569 0.2076 0.5158
14 Li :g500 0.1352 -1.1817 0.2673
15 Li :g500 0.1352 -1.1817 0.2673
16 Li :g500 0.3414 -1.3455 -0.3970
17 H :py -0.0014 0.1372 -0.8410
18 H :py 0.0398 -0.5863 3.1650
19 H :py -2.9663 2.1588 0.9562
20 H :dyz -0.0171 -0.0021 -0.0097
21 H :dyz 0.1354 0.0014 0.0044
22 H :fxxy -0.0017 0.0505 -0.3081
23 H :fyyy -0.0017 0.0505 -0.3081
24 H :fyzz -0.0006 0.0502 -0.3075
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8256 -1.6162 -0.9673 3.0688 0.1132 0.0000 0.3473
2 Li :dxy 3.6981 7.5862 4.3128 -11.4912 0.1912 0.0000 -0.7218
3 Li :dxy -1.8249 -1.5991 -0.8495 1.4355 -0.0172 0.0000 0.0819
4 Li :fxyz -0.0289 0.2302 -0.4398 -0.1676 0.1610 0.0000 1.7321
5 Li :fxyz 0.0822 -0.6885 1.1389 0.0901 0.0000 -0.0000 -1.0659
6 Li :g500 -0.2811 -0.5782 -0.3122 1.0763 -0.1400 0.2887 0.0593
7 Li :g500 -0.2811 -0.5782 -0.3122 1.0763 -0.1400 -0.2887 0.0593
8 Li :g500 -0.2822 -0.5469 -0.3755 1.0680 0.6824 -0.0000 0.1024
9 H :dxy -0.0009 0.0063 -0.0113 -0.0007 0.0370 0.0000 0.0315
10 H :dxy 0.0033 -0.0462 0.0874 0.0261 -0.2632 0.0000 -0.2177
11 H :fxyz 0.0003 0.0044 -0.0068 -0.0070 -0.0015 -0.0000 0.0142
Orbital 8 9 10
1 Li :dxy -0.8003 0.8246 0.0625
2 Li :dxy 9.9391 0.4701 1.7423
3 Li :dxy -0.9588 -0.0330 -0.1616
4 Li :fxyz 0.0089 1.1173 0.1589
5 Li :fxyz -0.0042 -0.4362 -0.1126
6 Li :g500 -1.0988 -0.1189 -0.1963
7 Li :g500 -1.0988 -0.1189 -0.1963
8 Li :g500 -1.1005 0.2375 -0.2373
9 H :dxy 0.0030 0.1647 -0.0927
10 H :dxy -0.0367 -1.7760 -0.1046
11 H :fxyz 0.0158 0.0150 1.0414
Total CPU time used in SIRIUS : 1.30 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Sat Jan 18 07:22:01 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 : -7.8541052633205357
Iter. 1: Coupled cluster CC2 energy : -7.8541016734661664
Iter. 2: Coupled cluster CC2 energy : -7.8542274922368440
Iter. 3: Coupled cluster CC2 energy : -7.8542311552549400
Iter. 4: Coupled cluster CC2 energy : -7.8542279439012370
Iter. 5: Coupled cluster CC2 energy : -7.8542284749602178
Iter. 6: Coupled cluster CC2 energy : -7.8542285662190263
Iter. 7: Coupled cluster CC2 energy : -7.8542285098675446
Iter. 8: Coupled cluster CC2 energy : -7.8542285163226691
CC2 energy converged to within 0.10D-07 is -7.854228516323
Final 2-norm of the CC vector function: 7.31800381D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7890988040
Total MP2 energy: -7.8541052633
Total CC2 energy: -7.8542285163
+--------------------------------------------+
! 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 0.1395673677 3.7978212665
2 0.2357437392 6.4149134633
3 0.2490522123 6.7770554368
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.714661148593017
@@ 1 2 -7.618484777090873
@@ 1 3 -7.605176304040510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5718 %
Double Excitation Contribution : 3.4282 %
||T1||/||T2|| : 5.3075
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 | | 0.795261 |
| 1 1 | 3 2 | 47 | | -0.516793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.056197 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.040465 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.074218 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060897 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.055918 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4139 %
Double Excitation Contribution : 4.5861 %
||T1||/||T2|| : 4.5613
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 | | -0.238936 |
| 1 1 | 2 2 | 46 | | 0.857237 |
| 1 1 | 3 2 | 47 | | -0.273363 |
| 1 1 | 6 2 | 50 | | 0.227465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.083918 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.061920 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.084215 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.076499 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.064971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8380 %
Double Excitation Contribution : 4.1620 %
||T1||/||T2|| : 4.7987
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 | | 0.514924 |
| 1 1 | 2 2 | 46 | | 0.382742 |
| 1 1 | 3 2 | 47 | | 0.678366 |
| 1 1 | 7 2 | 51 | | 0.248958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.052677 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.056050 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046271 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065526 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.042547 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060080 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061637 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.044912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195794
Printed all double excitations greater than 0.040802
--------------------------
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 0.1203793702 3.2756892933
2 0.2188012106 5.9538838075
3 0.2449363496 6.6650571167
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.733849146127660
@@ 1 2 -7.635427305712851
@@ 1 3 -7.609292166696772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4986 %
Double Excitation Contribution (+/-): 0.0119 % / 0.4895 %
||T1||/||T2|| : 14.0874
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 | | 0.755410 |
| 1 1 | 3 2 | 47 | | -0.530709 |
| 1 1 | 7 2 | 51 | | -0.259630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016817 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026344 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.020031 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.014183 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021686 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.016483 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.015286 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.015226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2157 %
Double Excitation Contribution (+/-): 0.0064 % / 0.7779 %
||T1||/||T2|| : 11.2473
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 | | 0.829393 |
| 1 1 | 4 2 | 48 | | 0.325496 |
| 1 1 | 6 2 | 50 | | 0.240391 |
| 1 1 | 7 2 | 51 | | 0.255445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035713 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.017751 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024778 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027995 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.028472 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.029908 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.018443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.017712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8173 %
Double Excitation Contribution (+/-): 0.0089 % / 1.1738 %
||T1||/||T2|| : 9.1406
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 | | 0.618256 |
| 1 1 | 3 2 | 47 | | 0.696772 |
| 1 1 | 6 2 | 50 | | -0.209499 |
| 1 1 | 7 2 | 51 | | 0.239169 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022410 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.049331 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033268 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035955 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.026060 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025014 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.030602 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021751
*******************************************************************************
--------------------------
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 0.1820772449 4.9545738661
2 0.2629344358 7.1548099557
3 0.3131530130 8.5213269519
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.672151271449769
@@ 2 2 -7.591294080482548
@@ 2 3 -7.541075503372356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6569 %
Double Excitation Contribution : 4.3431 %
||T1||/||T2|| : 4.6931
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 | | 0.716175 |
| 2 1 | 2 2 | 26 | | -0.608154 |
| 2 1 | 4 2 | 28 | | -0.201265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060252 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.045746 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.045469 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065727 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055698 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048692 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048402 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4157 %
Double Excitation Contribution : 4.5843 %
||T1||/||T2|| : 4.5622
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 | | 0.653727 |
| 2 1 | 2 2 | 26 | | 0.661605 |
| 2 1 | 4 2 | 28 | | 0.286683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061319 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.058943 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068617 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059718 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.053419 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047558 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.044330 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053169 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.051648 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6848 %
Double Excitation Contribution : 4.3152 %
||T1||/||T2|| : 4.7089
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 | | 0.951872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061623 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.062399 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.047113 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.081466 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.082124 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.068209 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.046862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195637
Printed all double excitations greater than 0.041546
*******************************************************************************
--------------------------
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 0.1570457666 4.2734326946
2 0.2546560111 6.9295425586
3 0.3046876501 8.2909727107
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.697182749683791
@@ 2 2 -7.599572505254457
@@ 2 3 -7.549540866230187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.0090 % / 0.5105 %
||T1||/||T2|| : 13.8373
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 | | -0.601042 |
| 2 1 | 2 2 | 26 | | 0.655225 |
| 2 1 | 3 2 | 27 | | 0.282079 |
| 2 1 | 4 2 | 28 | | 0.313371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016966 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015482 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021119 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019728 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018301 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017176 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015918 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8678 %
Double Excitation Contribution (+/-): 0.0078 % / 1.1244 %
||T1||/||T2|| : 9.3446
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 | | 0.784845 |
| 2 1 | 2 2 | 26 | | 0.489028 |
| 2 1 | 4 2 | 28 | | 0.301268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033980 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029010 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027483 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039345 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037089 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.032183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0989 %
Double Excitation Contribution (+/-): 0.0078 % / 0.8932 %
||T1||/||T2|| : 10.4870
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 | | -0.372525 |
| 2 1 | 3 2 | 27 | | 0.901147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019972 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031274 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.023127 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024450 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.033379 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029608 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.030560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018985
*******************************************************************************
--------------------------
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 0.1820772449 4.9545738661
2 0.2629344358 7.1548099557
3 0.3131530130 8.5213269519
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.672151271449764
@@ 3 2 -7.591294080482543
@@ 3 3 -7.541075503372346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6569 %
Double Excitation Contribution : 4.3431 %
||T1||/||T2|| : 4.6931
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 | | 0.716175 |
| 3 1 | 2 2 | 26 | | -0.608154 |
| 3 1 | 4 2 | 28 | | -0.201265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060252 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.045746 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.045469 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065727 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055698 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048692 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048402 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4157 %
Double Excitation Contribution : 4.5843 %
||T1||/||T2|| : 4.5622
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 | | 0.653727 |
| 3 1 | 2 2 | 26 | | 0.661605 |
| 3 1 | 4 2 | 28 | | 0.286683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061319 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.058943 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068617 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059718 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.053419 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047558 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.044330 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053169 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.051648 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6848 %
Double Excitation Contribution : 4.3152 %
||T1||/||T2|| : 4.7089
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 | | 0.951872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061623 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.062399 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.047113 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.081466 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.082124 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.068209 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.046862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195637
Printed all double excitations greater than 0.041546
*******************************************************************************
--------------------------
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 0.1570457666 4.2734326946
2 0.2546560111 6.9295425586
3 0.3046876501 8.2909727107
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.697182749683789
@@ 3 2 -7.599572505254457
@@ 3 3 -7.549540866230184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.0090 % / 0.5105 %
||T1||/||T2|| : 13.8373
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 | | -0.601042 |
| 3 1 | 2 2 | 26 | | 0.655225 |
| 3 1 | 3 2 | 27 | | 0.282079 |
| 3 1 | 4 2 | 28 | | 0.313371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016966 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015482 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021119 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019728 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018301 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.017176 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015918 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.015334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8678 %
Double Excitation Contribution (+/-): 0.0078 % / 1.1244 %
||T1||/||T2|| : 9.3446
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 | | 0.784845 |
| 3 1 | 2 2 | 26 | | 0.489028 |
| 3 1 | 4 2 | 28 | | 0.301268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033980 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029010 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027483 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039345 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037089 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.032183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0989 %
Double Excitation Contribution (+/-): 0.0078 % / 0.8932 %
||T1||/||T2|| : 10.4870
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 | | -0.372525 |
| 3 1 | 3 2 | 27 | | 0.901147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019972 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031274 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.023127 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024450 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.033379 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029608 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.030560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018985
*******************************************************************************
--------------------------
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 0.3088155519 8.4032986322
2 0.5659266493 15.3996474888
3 0.5895813158 16.0433237082
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.545412964443328
@@ 4 2 -7.288301867021945
@@ 4 3 -7.264647200486108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4263 %
Double Excitation Contribution : 4.5737 %
||T1||/||T2|| : 4.5677
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 | | 0.965141 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.075294 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.060477 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.057305 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.088241 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.073518 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.066141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0674 %
Double Excitation Contribution : 4.9326 %
||T1||/||T2|| : 4.3901
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 | | 0.816477 |
| 4 1 | 3 2 | 14 | | 0.503217 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.046694 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.057156 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.047187 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.063433 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056637 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.048512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5949 %
Double Excitation Contribution : 4.4051 %
||T1||/||T2|| : 4.6584
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 | | -0.522589 |
| 4 1 | 3 2 | 14 | | 0.822047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.042368 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.047223 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.061073 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059434 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.052312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041977
*******************************************************************************
--------------------------
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 0.3097399253 8.4284521124
2 0.5655802966 15.3902227521
3 0.5887668584 16.0211611938
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.544488591025978
@@ 4 2 -7.288648219730685
@@ 4 3 -7.265461657928854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0657 %
Double Excitation Contribution (+/-): 0.0075 % / 0.9268 %
||T1||/||T2|| : 10.2972
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 | | 0.982296 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033351 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.028249 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.026029 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.038970 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.036584 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.032660 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.021025 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.019617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1711 %
Double Excitation Contribution (+/-): 0.0082 % / 0.8206 %
||T1||/||T2|| : 10.9382
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 | | 0.781642 |
| 4 1 | 3 2 | 14 | | 0.588638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024559 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.019671 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.019079 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.028962 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024825 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.022456 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.018440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1752 %
Double Excitation Contribution (+/-): 0.0080 % / 0.8168 %
||T1||/||T2|| : 10.9658
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 | | -0.600956 |
| 4 1 | 3 2 | 14 | | 0.789692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.020487 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024434 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.021117 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019104 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022748 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.018277 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.018220 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.025873 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024541 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.023821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018163
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 : -7.8542285163226691
Iter. 1: Coupled cluster CCSD energy : -7.8632002604948825
Iter. 2: Coupled cluster CCSD energy : -7.8667000547744852
Iter. 3: Coupled cluster CCSD energy : -7.8666875512205952
Iter. 4: Coupled cluster CCSD energy : -7.8666642783106608
Iter. 5: Coupled cluster CCSD energy : -7.8666949688699459
Iter. 6: Coupled cluster CCSD energy : -7.8667024784794624
Iter. 7: Coupled cluster CCSD energy : -7.8667005928050475
Iter. 8: Coupled cluster CCSD energy : -7.8667008728757848
Iter. 9: Coupled cluster CCSD energy : -7.8667008985057088
Iter. 10: Coupled cluster CCSD energy : -7.8667008671786061
Iter. 11: Coupled cluster CCSD energy : -7.8667008513363781
Iter. 12: Coupled cluster CCSD energy : -7.8667008634589246
Iter. 13: Coupled cluster CCSD energy : -7.8667008735108324
Iter. 14: Coupled cluster CCSD energy : -7.8667008735020350
CCSD energy converged to within 0.10D-07 is -7.866700873502
Final 2-norm of the CC vector function: 1.67840720D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7890988040
Total RSTAR energy: -7.8542285163
Total CCSD energy: -7.8667008735
+--------------------------------------------+
! 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 0.1319078330 3.5893947243
2 0.2290907358 6.2338760314
3 0.2441827410 6.6445503815
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.734793040493800
@@ 1 2 -7.637610137679043
@@ 1 3 -7.622518132550653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9072 %
Double Excitation Contribution : 8.0928 %
||T1||/||T2|| : 3.3700
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 | | 0.772554 |
| 1 1 | 3 2 | 47 | | -0.507768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.072704 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.109627 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082282 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097860 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070113 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.065144 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.191736
Printed all double excitations greater than 0.056896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1051 %
Double Excitation Contribution : 8.8949 %
||T1||/||T2|| : 3.2004
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 | | -0.191061 |
| 1 1 | 2 2 | 46 | | 0.854931 |
| 1 1 | 3 2 | 47 | | -0.227111 |
| 1 1 | 6 2 | 50 | | 0.227636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.100233 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.065160 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.105119 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.115605 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.096898 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.071698 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.060542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.190898
Printed all double excitations greater than 0.059649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3130 %
Double Excitation Contribution : 7.6870 %
||T1||/||T2|| : 3.4654
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 | | 0.530627 |
| 1 1 | 2 2 | 46 | | 0.314654 |
| 1 1 | 3 2 | 47 | | 0.673810 |
| 1 1 | 7 2 | 51 | | 0.246800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059358 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.062448 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.075180 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.055780 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.056426 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.072142 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.097377 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192159
Printed all double excitations greater than 0.055451
--------------------------
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 0.1181913058 3.2161490317
2 0.2145216858 5.8374320146
3 0.2404323011 6.5424957224
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.748509567728294
@@ 1 2 -7.652179187666525
@@ 1 3 -7.626268572378340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8592 %
Double Excitation Contribution (+/-): 0.0141 % / 1.1266 %
||T1||/||T2|| : 9.3092
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 | | 0.760720 |
| 1 1 | 3 2 | 47 | | -0.531507 |
| 1 1 | 7 2 | 51 | | -0.245590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022245 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034695 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032164 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033392 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025016 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022360 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.025923 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2657 %
Double Excitation Contribution (+/-): 0.0061 % / 1.7282 %
||T1||/||T2|| : 7.5273
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 | | 0.839289 |
| 1 1 | 4 2 | 48 | | 0.317116 |
| 1 1 | 6 2 | 50 | | 0.244956 |
| 1 1 | 7 2 | 51 | | 0.249423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.045218 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039612 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033665 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044358 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.041564 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.028840 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.032923 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027705 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8423 %
Double Excitation Contribution (+/-): 0.0088 % / 2.1490 %
||T1||/||T2|| : 6.7339
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 | | 0.614760 |
| 1 1 | 3 2 | 47 | | 0.692331 |
| 1 1 | 6 2 | 50 | | -0.202504 |
| 1 1 | 7 2 | 51 | | 0.255053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061053 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035607 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.052408 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036514 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035938 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.030361 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.033127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197830
Printed all double excitations greater than 0.029378
*******************************************************************************
--------------------------
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 0.1740127403 4.7351275341
2 0.2575205632 7.0074909880
3 0.3050271544 8.3002110925
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.692688133188692
@@ 2 2 -7.609180310273212
@@ 2 3 -7.561673719113732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9841 %
Double Excitation Contribution : 9.0159 %
||T1||/||T2|| : 3.1767
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 | | 0.687886 |
| 2 1 | 2 2 | 26 | | -0.600240 |
| 2 1 | 4 2 | 28 | | -0.201141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072340 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063757 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076542 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.085867 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070222 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066865 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067763 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.072334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.190771
Printed all double excitations greater than 0.060053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5600 %
Double Excitation Contribution : 8.4400 %
||T1||/||T2|| : 3.2937
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 | | 0.654341 |
| 2 1 | 2 2 | 26 | | 0.633452 |
| 2 1 | 4 2 | 28 | | 0.281496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065199 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.073104 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.084847 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.074952 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063135 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060424 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.066067 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076459 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.060723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.191374
Printed all double excitations greater than 0.058103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0918 %
Double Excitation Contribution : 8.9082 %
||T1||/||T2|| : 3.1978
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 | | 0.923912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088807 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.073774 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079186 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103107 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123977 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.101978 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066707 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.081876 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064296 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190884
Printed all double excitations greater than 0.059693
*******************************************************************************
--------------------------
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 0.1527111021 4.1554804711
2 0.2501095600 6.8058273322
3 0.2975932080 8.0979231224
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.713989771449466
@@ 2 2 -7.616591313485062
@@ 2 3 -7.569107665457107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5101 %
Double Excitation Contribution (+/-): 0.0106 % / 1.4793 %
||T1||/||T2|| : 8.1314
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 | | -0.605854 |
| 2 1 | 2 2 | 26 | | 0.652003 |
| 2 1 | 3 2 | 27 | | 0.276823 |
| 2 1 | 4 2 | 28 | | 0.304126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026620 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029677 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033761 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028887 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025362 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028606 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031626 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.026724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8852 %
Double Excitation Contribution (+/-): 0.0078 % / 2.1071 %
||T1||/||T2|| : 6.8034
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 | | 0.771623 |
| 2 1 | 2 2 | 26 | | 0.499150 |
| 2 1 | 4 2 | 28 | | 0.307337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039454 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029377 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036225 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043437 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.051750 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044135 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030379 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.033640 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.029856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8976 %
Double Excitation Contribution (+/-): 0.0076 % / 2.0948 %
||T1||/||T2|| : 6.8239
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 | | -0.350789 |
| 2 1 | 3 2 | 27 | | 0.902843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045492 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.030514 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040205 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045274 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.052165 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.046495 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031650 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033315 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197886
Printed all double excitations greater than 0.028999
*******************************************************************************
--------------------------
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 0.1740127403 4.7351275341
2 0.2575205632 7.0074909880
3 0.3050271544 8.3002110925
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.692688133188692
@@ 3 2 -7.609180310273215
@@ 3 3 -7.561673719113720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9841 %
Double Excitation Contribution : 9.0159 %
||T1||/||T2|| : 3.1767
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 | | 0.687886 |
| 3 1 | 2 2 | 26 | | -0.600240 |
| 3 1 | 4 2 | 28 | | -0.201141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072340 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063757 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076542 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.085867 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070222 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066865 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067763 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.072334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.190771
Printed all double excitations greater than 0.060053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5600 %
Double Excitation Contribution : 8.4400 %
||T1||/||T2|| : 3.2937
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 | | 0.654341 |
| 3 1 | 2 2 | 26 | | 0.633452 |
| 3 1 | 4 2 | 28 | | 0.281496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065199 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.073104 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.084847 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.074952 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063135 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060424 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.066067 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076459 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.060723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.191374
Printed all double excitations greater than 0.058103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0918 %
Double Excitation Contribution : 8.9082 %
||T1||/||T2|| : 3.1978
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 | | 0.923912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088807 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.073774 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079186 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103107 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123977 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.101978 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066707 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.081876 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064296 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.067845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190884
Printed all double excitations greater than 0.059693
*******************************************************************************
--------------------------
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 0.1527111021 4.1554804711
2 0.2501095600 6.8058273322
3 0.2975932080 8.0979231224
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.713989771449464
@@ 3 2 -7.616591313485065
@@ 3 3 -7.569107665457099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5101 %
Double Excitation Contribution (+/-): 0.0106 % / 1.4793 %
||T1||/||T2|| : 8.1314
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 | | -0.605854 |
| 3 1 | 2 2 | 26 | | 0.652003 |
| 3 1 | 3 2 | 27 | | 0.276823 |
| 3 1 | 4 2 | 28 | | 0.304126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026620 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029677 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033761 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028887 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025362 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028606 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031626 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.026724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8852 %
Double Excitation Contribution (+/-): 0.0078 % / 2.1071 %
||T1||/||T2|| : 6.8034
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 | | 0.771623 |
| 3 1 | 2 2 | 26 | | 0.499150 |
| 3 1 | 4 2 | 28 | | 0.307337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.039454 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029377 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036225 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043437 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.051750 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044135 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030379 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.033640 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.029856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8976 %
Double Excitation Contribution (+/-): 0.0076 % / 2.0948 %
||T1||/||T2|| : 6.8239
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 | | -0.350789 |
| 3 1 | 3 2 | 27 | | 0.902843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045492 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.030514 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040205 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045274 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.052165 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.046495 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031650 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033315 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197886
Printed all double excitations greater than 0.028999
*******************************************************************************
--------------------------
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 0.3019329348 8.2160130942
2 0.5385153209 14.6537473007
3 0.5749987158 15.6465109753
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.564767938713907
@@ 4 2 -7.328185552574224
@@ 4 3 -7.291702157724584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1699 %
Double Excitation Contribution : 8.8301 %
||T1||/||T2|| : 3.2132
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 | | 0.942556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093670 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069948 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.082689 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102630 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116420 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.098093 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.071444 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.074291 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190966
Printed all double excitations greater than 0.059431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.8267 %
Double Excitation Contribution : 48.1733 %
||T1||/||T2|| : 1.0372
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 | | 0.460549 |
| 4 1 | 3 2 | 14 | | 0.525804 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.179186 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.179186 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.260850 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.162551 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.176159 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.162551 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.176159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8578
Printed all single excitations greater than 0.143982
Printed all double excitations greater than 0.138814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7369 %
Double Excitation Contribution : 21.2631 %
||T1||/||T2|| : 1.9243
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 | | -0.829710 |
| 4 1 | 3 2 | 14 | | 0.307012 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.115429 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.115428 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.128724 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.095813 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.095813 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.093791 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.096401 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.105662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.177468
Printed all double excitations greater than 0.092224
*******************************************************************************
--------------------------
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 0.3018298130 8.2132070074
2 0.5578763477 15.1805876389
3 0.5797176554 15.7749198533
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.564871060508032
@@ 4 2 -7.308824525801786
@@ 4 3 -7.286983218143369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8043 %
Double Excitation Contribution (+/-): 0.0072 % / 2.1885 %
||T1||/||T2|| : 6.6741
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 | | 0.975615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047773 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035702 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042354 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052000 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059963 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.050517 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.036901 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038183 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030557 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.035929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9320 %
Double Excitation Contribution (+/-): 0.0086 % / 2.0595 %
||T1||/||T2|| : 6.8815
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 | | 0.776728 |
| 4 1 | 3 2 | 14 | | 0.584256 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036910 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032440 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040183 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044128 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.036367 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029489 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7767 %
Double Excitation Contribution (+/-): 0.0079 % / 2.2154 %
||T1||/||T2|| : 6.6316
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 | | -0.596087 |
| 4 1 | 3 2 | 14 | | 0.784173 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032136 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035082 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.037664 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.033291 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039666 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.046908 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.039950 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.029897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029821
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 : -7.8667008735020350
Iter. 1: Coupled cluster CC3 energy : -7.8669391707790783
Iter. 2: Coupled cluster CC3 energy : -7.8669799605451054
Iter. 3: Coupled cluster CC3 energy : -7.8669948368799609
Iter. 4: Coupled cluster CC3 energy : -7.8669966855637048
Iter. 5: Coupled cluster CC3 energy : -7.8669961334020959
Iter. 6: Coupled cluster CC3 energy : -7.8669959437535200
Iter. 7: Coupled cluster CC3 energy : -7.8669960399522072
Iter. 8: Coupled cluster CC3 energy : -7.8669960741396165
Iter. 9: Coupled cluster CC3 energy : -7.8669960771799170
CC3 energy converged to within 0.10D-07 is -7.866996077180
Final 2-norm of the CC vector function: 4.70729705D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7890988040
Total RSTAR energy: -7.8667008735
Total CC3 energy: -7.8669960772
+--------------------------------------------+
! 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= 0.244183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1313422223 3.5740036729
2 0.2286106021 6.2208109284
3 0.2437730999 6.6334034808
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.735653854921000
@@ 1 2 -7.638385475074416
@@ 1 3 -7.623222977303889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5852 %
Double Excitation Contribution : 8.4148 %
||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 | 1 2 | 45 | | 0.771066 |
| 1 1 | 3 2 | 47 | | -0.506992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074575 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112582 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100095 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070911 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066439 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.191400
Printed all double excitations greater than 0.058017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8681 %
Double Excitation Contribution : 9.1319 %
||T1||/||T2|| : 3.1545
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 | | 0.854518 |
| 1 1 | 3 2 | 47 | | -0.225426 |
| 1 1 | 6 2 | 50 | | 0.227488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.102222 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.066172 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060649 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106618 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117540 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.097945 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.072584 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.061017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190650
Printed all double excitations greater than 0.060438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0945 %
Double Excitation Contribution : 7.9055 %
||T1||/||T2|| : 3.4131
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 | | 0.531756 |
| 1 1 | 2 2 | 46 | | 0.310102 |
| 1 1 | 3 2 | 47 | | 0.673478 |
| 1 1 | 7 2 | 51 | | 0.246322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060294 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063232 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.076398 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.056257 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.057877 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.073375 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099434 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.066454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191932
Printed all double excitations greater than 0.056233
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= 0.243773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131342 3.574005
2 0.228611 6.220812
3 0.243773 6.633404
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 -7.623222953052155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5852 %
Double Excitation Contribution : 8.4148 %
||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 | 1 2 | 45 | | 0.771066 |
| 1 1 | 3 2 | 47 | | -0.506992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074575 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112582 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100095 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070911 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066439 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.191400
Printed all double excitations greater than 0.058017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8681 %
Double Excitation Contribution : 9.1319 %
||T1||/||T2|| : 3.1545
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 | | 0.854518 |
| 1 1 | 3 2 | 47 | | -0.225426 |
| 1 1 | 6 2 | 50 | | 0.227488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.102222 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.066172 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060649 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106618 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117540 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.097945 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.072584 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.061017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190650
Printed all double excitations greater than 0.060438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0945 %
Double Excitation Contribution : 7.9055 %
||T1||/||T2|| : 3.4131
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 | | 0.531755 |
| 1 1 | 2 2 | 46 | | 0.310102 |
| 1 1 | 3 2 | 47 | | 0.673478 |
| 1 1 | 7 2 | 51 | | 0.246322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060294 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063232 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.076398 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.056257 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.057877 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.073375 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099434 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.066454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.191932
Printed all double excitations greater than 0.056233
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= 0.228611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131344 3.574043
2 0.228612 6.220842
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 -7.638384349631449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5852 %
Double Excitation Contribution : 8.4148 %
||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 | 1 2 | 45 | | 0.771066 |
| 1 1 | 3 2 | 47 | | -0.506992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074575 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112582 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100095 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070911 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066439 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.191400
Printed all double excitations greater than 0.058017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8681 %
Double Excitation Contribution : 9.1319 %
||T1||/||T2|| : 3.1545
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 | | 0.854518 |
| 1 1 | 3 2 | 47 | | -0.225425 |
| 1 1 | 6 2 | 50 | | 0.227487 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.102222 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.066172 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060649 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.106618 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117540 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.097945 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.072584 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.061017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.190650
Printed all double excitations greater than 0.060438
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131355 3.574356
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.735640898905650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5908 %
Double Excitation Contribution : 8.4092 %
||T1||/||T2|| : 3.3003
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 | | 0.771092 |
| 1 1 | 3 2 | 47 | | -0.507001 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074534 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112529 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083780 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100062 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.070896 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066415 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057997
--------------------------
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= 0.240432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1181398207 3.2147480505
2 0.2142378134 5.8297074534
3 0.2400739509 6.5327445168
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.748856256517948
@@ 1 2 -7.652758263754357
@@ 1 3 -7.626922126278256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8199 %
Double Excitation Contribution (+/-): 0.0148 % / 1.1653 %
||T1||/||T2|| : 9.1508
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 | | 0.760983 |
| 1 1 | 3 2 | 47 | | -0.531388 |
| 1 1 | 7 2 | 51 | | -0.244993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022823 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035472 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032721 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033936 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025377 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022598 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.026175 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2105 %
Double Excitation Contribution (+/-): 0.0065 % / 1.7831 %
||T1||/||T2|| : 7.4082
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 | | 0.839805 |
| 1 1 | 4 2 | 48 | | 0.316475 |
| 1 1 | 6 2 | 50 | | 0.244856 |
| 1 1 | 7 2 | 51 | | 0.249155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.046276 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040650 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034158 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045250 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.042014 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029320 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.033385 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027888 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7740 %
Double Excitation Contribution (+/-): 0.0093 % / 2.2167 %
||T1||/||T2|| : 6.6275
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 | | 0.614167 |
| 1 1 | 3 2 | 47 | | 0.692453 |
| 1 1 | 6 2 | 50 | | -0.201875 |
| 1 1 | 7 2 | 51 | | 0.255560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062538 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036038 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.053436 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036871 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.036607 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.030857 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.033561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029840
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= 0.240074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118140 3.214748
2 0.214238 5.829707
3 0.240074 6.532744
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 -7.626922133000410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8199 %
Double Excitation Contribution (+/-): 0.0148 % / 1.1653 %
||T1||/||T2|| : 9.1508
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 | | 0.760983 |
| 1 1 | 3 2 | 47 | | -0.531388 |
| 1 1 | 7 2 | 51 | | -0.244993 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022823 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035472 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032721 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033936 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025377 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022598 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.026175 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2105 %
Double Excitation Contribution (+/-): 0.0065 % / 1.7831 %
||T1||/||T2|| : 7.4082
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 | | 0.839805 |
| 1 1 | 4 2 | 48 | | 0.316475 |
| 1 1 | 6 2 | 50 | | 0.244856 |
| 1 1 | 7 2 | 51 | | 0.249155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.046276 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040650 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034158 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045250 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.042014 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029320 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.033385 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027888 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7740 %
Double Excitation Contribution (+/-): 0.0093 % / 2.2167 %
||T1||/||T2|| : 6.6275
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 | | 0.614167 |
| 1 1 | 3 2 | 47 | | 0.692453 |
| 1 1 | 6 2 | 50 | | -0.201875 |
| 1 1 | 7 2 | 51 | | 0.255560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062538 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.036038 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.053436 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036871 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.036607 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.030857 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.033561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029840
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= 0.214238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118139 3.214720
2 0.214238 5.829704
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 -7.652758409028283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8199 %
Double Excitation Contribution (+/-): 0.0148 % / 1.1653 %
||T1||/||T2|| : 9.1508
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 | | 0.760983 |
| 1 1 | 3 2 | 47 | | -0.531388 |
| 1 1 | 7 2 | 51 | | -0.244992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022824 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035472 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032721 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033936 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025377 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022598 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.026175 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2105 %
Double Excitation Contribution (+/-): 0.0065 % / 1.7830 %
||T1||/||T2|| : 7.4082
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 | | 0.839805 |
| 1 1 | 4 2 | 48 | | 0.316476 |
| 1 1 | 6 2 | 50 | | 0.244855 |
| 1 1 | 7 2 | 51 | | 0.249155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.046276 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040650 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034158 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045250 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.042014 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029320 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.033385 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027888 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.029647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026755
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118135 3.214621
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.748860922629009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8199 %
Double Excitation Contribution (+/-): 0.0148 % / 1.1653 %
||T1||/||T2|| : 9.1508
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 | | 0.760983 |
| 1 1 | 3 2 | 47 | | -0.531388 |
| 1 1 | 7 2 | 51 | | -0.244992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022824 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035472 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032721 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033936 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025377 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.022598 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.026175 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021727
*******************************************************************************
--------------------------
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= 0.305027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734929060 4.7209821232
2 0.2570955600 6.9959260608
3 0.3045933080 8.2884055328
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.693503171168208
@@ 2 2 -7.609900517216899
@@ 2 3 -7.562402769143551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6998 %
Double Excitation Contribution : 9.3002 %
||T1||/||T2|| : 3.1229
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 | | 0.686344 |
| 2 1 | 2 2 | 26 | | -0.599537 |
| 2 1 | 4 2 | 28 | | -0.201112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065239 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077560 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070866 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068873 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190473
Printed all double excitations greater than 0.060992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3083 %
Double Excitation Contribution : 8.6917 %
||T1||/||T2|| : 3.2412
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 | | 0.654063 |
| 2 1 | 2 2 | 26 | | 0.631911 |
| 2 1 | 4 2 | 28 | | 0.281087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077800 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8527 %
Double Excitation Contribution : 9.1473 %
||T1||/||T2|| : 3.1515
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 | | 0.922487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.090853 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.074920 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081018 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104448 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102947 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067598 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082789 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064658 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.068311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
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= 0.304593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173493 4.720983
2 0.257096 6.995927
3 0.304593 8.288406
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 -7.562402736888640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6998 %
Double Excitation Contribution : 9.3002 %
||T1||/||T2|| : 3.1229
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 | | 0.686344 |
| 2 1 | 2 2 | 26 | | -0.599537 |
| 2 1 | 4 2 | 28 | | -0.201112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065239 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077560 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070866 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068873 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190473
Printed all double excitations greater than 0.060992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3083 %
Double Excitation Contribution : 8.6917 %
||T1||/||T2|| : 3.2412
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 | | 0.654063 |
| 2 1 | 2 2 | 26 | | 0.631911 |
| 2 1 | 4 2 | 28 | | 0.281087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077800 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8527 %
Double Excitation Contribution : 9.1473 %
||T1||/||T2|| : 3.1515
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 | | 0.922487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.090853 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.074920 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081018 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104448 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102947 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067598 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082789 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064658 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.068311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
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= 0.257096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173497 4.721106
2 0.257099 6.996026
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.609896840848355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6998 %
Double Excitation Contribution : 9.3002 %
||T1||/||T2|| : 3.1229
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 | | 0.686349 |
| 2 1 | 2 2 | 26 | | -0.599532 |
| 2 1 | 4 2 | 28 | | -0.201110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065240 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077561 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070867 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068872 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190473
Printed all double excitations greater than 0.060992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3083 %
Double Excitation Contribution : 8.6917 %
||T1||/||T2|| : 3.2412
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 | | 0.654058 |
| 2 1 | 2 2 | 26 | | 0.631915 |
| 2 1 | 4 2 | 28 | | 0.281088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077801 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058964
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173506 4.721329
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.693490414651586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7054 %
Double Excitation Contribution : 9.2946 %
||T1||/||T2|| : 3.1239
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 | | 0.686374 |
| 2 1 | 2 2 | 26 | | -0.599547 |
| 2 1 | 4 2 | 28 | | -0.201119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073977 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065206 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077533 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087286 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070855 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068606 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068846 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190479
Printed all double excitations greater than 0.060974
*******************************************************************************
--------------------------
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= 0.297593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1524856596 4.1493458709
2 0.2497459549 6.7959331340
3 0.2972383581 8.0882671652
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.714510417543694
@@ 2 2 -7.617250122268082
@@ 2 3 -7.569757719042074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5323 %
||T1||/||T2|| : 7.9872
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 | | -0.606095 |
| 2 1 | 2 2 | 26 | | 0.651650 |
| 2 1 | 3 2 | 27 | | 0.276638 |
| 2 1 | 4 2 | 28 | | 0.303771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8205 %
Double Excitation Contribution (+/-): 0.0082 % / 2.1713 %
||T1||/||T2|| : 6.6994
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 | | 0.770841 |
| 2 1 | 2 2 | 26 | | 0.499764 |
| 2 1 | 4 2 | 28 | | 0.307417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044583 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8303 %
Double Excitation Contribution (+/-): 0.0081 % / 2.1616 %
||T1||/||T2|| : 6.7149
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 | | -0.350002 |
| 2 1 | 3 2 | 27 | | 0.902782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.046620 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031042 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041208 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045936 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053134 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.047005 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032126 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033765 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029460
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= 0.297238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152486 4.149346
2 0.249746 6.795933
3 0.297238 8.088267
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 -7.569757723911953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5323 %
||T1||/||T2|| : 7.9872
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 | | -0.606095 |
| 2 1 | 2 2 | 26 | | 0.651650 |
| 2 1 | 3 2 | 27 | | 0.276638 |
| 2 1 | 4 2 | 28 | | 0.303771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8205 %
Double Excitation Contribution (+/-): 0.0082 % / 2.1713 %
||T1||/||T2|| : 6.6994
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 | | 0.770841 |
| 2 1 | 2 2 | 26 | | 0.499764 |
| 2 1 | 4 2 | 28 | | 0.307417 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044583 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8303 %
Double Excitation Contribution (+/-): 0.0081 % / 2.1616 %
||T1||/||T2|| : 6.7149
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 | | -0.350002 |
| 2 1 | 3 2 | 27 | | 0.902782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.046620 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031042 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041208 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045936 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053134 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.047005 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032126 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033765 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029460
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= 0.249746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152485 4.149334
2 0.249745 6.795919
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 -7.617250637977909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5323 %
||T1||/||T2|| : 7.9872
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 | | -0.606097 |
| 2 1 | 2 2 | 26 | | 0.651649 |
| 2 1 | 3 2 | 27 | | 0.276637 |
| 2 1 | 4 2 | 28 | | 0.303770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8205 %
Double Excitation Contribution (+/-): 0.0082 % / 2.1713 %
||T1||/||T2|| : 6.6994
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 | | 0.770839 |
| 2 1 | 2 2 | 26 | | 0.499765 |
| 2 1 | 4 2 | 28 | | 0.307418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044582 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029526
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152484 4.149311
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 -7.714511696637902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5323 %
||T1||/||T2|| : 7.9872
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 | | -0.606097 |
| 2 1 | 2 2 | 26 | | 0.651649 |
| 2 1 | 3 2 | 27 | | 0.276637 |
| 2 1 | 4 2 | 28 | | 0.303770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
*******************************************************************************
--------------------------
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= 0.305027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1734929060 4.7209821232
2 0.2570955600 6.9959260608
3 0.3045933080 8.2884055328
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.693503171168208
@@ 3 2 -7.609900517216904
@@ 3 3 -7.562402769143559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6998 %
Double Excitation Contribution : 9.3002 %
||T1||/||T2|| : 3.1229
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 | | 0.686344 |
| 3 1 | 2 2 | 26 | | -0.599537 |
| 3 1 | 4 2 | 28 | | -0.201112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065239 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077560 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070866 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068873 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190473
Printed all double excitations greater than 0.060992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3083 %
Double Excitation Contribution : 8.6917 %
||T1||/||T2|| : 3.2412
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 | | 0.654063 |
| 3 1 | 2 2 | 26 | | 0.631911 |
| 3 1 | 4 2 | 28 | | 0.281087 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077800 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8527 %
Double Excitation Contribution : 9.1473 %
||T1||/||T2|| : 3.1515
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 | | 0.922487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.090853 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.074920 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081018 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104448 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102947 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067598 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082789 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064658 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.068311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
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= 0.304593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173493 4.720983
2 0.257096 6.995927
3 0.304593 8.288406
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 -7.562402736888645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6998 %
Double Excitation Contribution : 9.3002 %
||T1||/||T2|| : 3.1229
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 | | 0.686344 |
| 3 1 | 2 2 | 26 | | -0.599537 |
| 3 1 | 4 2 | 28 | | -0.201112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065239 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077560 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070866 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068873 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190473
Printed all double excitations greater than 0.060992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3083 %
Double Excitation Contribution : 8.6917 %
||T1||/||T2|| : 3.2412
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 | | 0.654063 |
| 3 1 | 2 2 | 26 | | 0.631911 |
| 3 1 | 4 2 | 28 | | 0.281087 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077800 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8527 %
Double Excitation Contribution : 9.1473 %
||T1||/||T2|| : 3.1515
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 | | 0.922487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.090853 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.074920 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.081018 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.104448 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.125940 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.102947 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067598 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.082789 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064658 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.068311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.190633
Printed all double excitations greater than 0.060489
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= 0.257096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173497 4.721106
2 0.257099 6.996026
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.609896840848362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6998 %
Double Excitation Contribution : 9.3002 %
||T1||/||T2|| : 3.1229
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 | | 0.686349 |
| 3 1 | 2 2 | 26 | | -0.599532 |
| 3 1 | 4 2 | 28 | | -0.201110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074016 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065240 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077561 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087315 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070867 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068641 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068872 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190473
Printed all double excitations greater than 0.060992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3083 %
Double Excitation Contribution : 8.6917 %
||T1||/||T2|| : 3.2412
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 | | 0.654058 |
| 3 1 | 2 2 | 26 | | 0.631915 |
| 3 1 | 4 2 | 28 | | 0.281088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066580 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.074082 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086260 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.075768 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064793 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061933 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067040 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077801 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.061266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191111
Printed all double excitations greater than 0.058964
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173506 4.721329
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.693490414651587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7054 %
Double Excitation Contribution : 9.2946 %
||T1||/||T2|| : 3.1239
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 | | 0.686374 |
| 3 1 | 2 2 | 26 | | -0.599547 |
| 3 1 | 4 2 | 28 | | -0.201119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073977 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065206 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077533 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087286 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070855 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.068606 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068846 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.073754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190479
Printed all double excitations greater than 0.060974
*******************************************************************************
--------------------------
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= 0.297593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1524856596 4.1493458709
2 0.2497459549 6.7959331340
3 0.2972383581 8.0882671652
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.714510417543694
@@ 3 2 -7.617250122268086
@@ 3 3 -7.569757719042077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5323 %
||T1||/||T2|| : 7.9872
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 | | -0.606095 |
| 3 1 | 2 2 | 26 | | 0.651650 |
| 3 1 | 3 2 | 27 | | 0.276638 |
| 3 1 | 4 2 | 28 | | 0.303771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8205 %
Double Excitation Contribution (+/-): 0.0082 % / 2.1713 %
||T1||/||T2|| : 6.6994
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 | | 0.770841 |
| 3 1 | 2 2 | 26 | | 0.499764 |
| 3 1 | 4 2 | 28 | | 0.307417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044583 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8303 %
Double Excitation Contribution (+/-): 0.0081 % / 2.1616 %
||T1||/||T2|| : 6.7149
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 | | -0.350002 |
| 3 1 | 3 2 | 27 | | 0.902782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.046620 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031042 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041208 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045936 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053134 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.047005 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032126 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033765 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029460
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= 0.297238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152486 4.149346
2 0.249746 6.795933
3 0.297238 8.088267
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 -7.569757723911958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5323 %
||T1||/||T2|| : 7.9872
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 | | -0.606095 |
| 3 1 | 2 2 | 26 | | 0.651650 |
| 3 1 | 3 2 | 27 | | 0.276638 |
| 3 1 | 4 2 | 28 | | 0.303771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8205 %
Double Excitation Contribution (+/-): 0.0082 % / 2.1713 %
||T1||/||T2|| : 6.6994
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 | | 0.770841 |
| 3 1 | 2 2 | 26 | | 0.499764 |
| 3 1 | 4 2 | 28 | | 0.307417 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044583 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8303 %
Double Excitation Contribution (+/-): 0.0081 % / 2.1616 %
||T1||/||T2|| : 6.7149
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 | | -0.350002 |
| 3 1 | 3 2 | 27 | | 0.902782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.046620 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031042 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041208 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045936 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053134 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.047005 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032126 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.033765 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029460
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= 0.249746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152485 4.149334
2 0.249745 6.795919
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 -7.617250637977912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5323 %
||T1||/||T2|| : 7.9872
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 | | -0.606097 |
| 3 1 | 2 2 | 26 | | 0.651649 |
| 3 1 | 3 2 | 27 | | 0.276637 |
| 3 1 | 4 2 | 28 | | 0.303770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8205 %
Double Excitation Contribution (+/-): 0.0082 % / 2.1713 %
||T1||/||T2|| : 6.6994
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 | | 0.770839 |
| 3 1 | 2 2 | 26 | | 0.499765 |
| 3 1 | 4 2 | 28 | | 0.307418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.040365 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.029834 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037065 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.044015 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.052622 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.044582 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030811 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034056 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029526
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152484 4.149311
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 -7.714511696637901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.0111 % / 1.5323 %
||T1||/||T2|| : 7.9872
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 | | -0.606097 |
| 3 1 | 2 2 | 26 | | 0.651649 |
| 3 1 | 3 2 | 27 | | 0.276637 |
| 3 1 | 4 2 | 28 | | 0.303770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027353 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030208 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034432 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.029267 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.029170 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032287 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
*******************************************************************************
--------------------------
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= 0.574999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3014929157 8.2040395662
2 0.5327784612 14.4976394058
3 0.5728661406 15.5884806534
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.565503161460496
@@ 4 2 -7.334217616005140
@@ 4 3 -7.294129936554862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9118 %
Double Excitation Contribution : 9.0882 %
||T1||/||T2|| : 3.1628
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 | | 0.941171 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095776 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.071084 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084553 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103977 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118369 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099065 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072406 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075139 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.190695
Printed all double excitations greater than 0.060293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3754 %
Double Excitation Contribution : 58.6246 %
||T1||/||T2|| : 0.8401
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 | | 0.397533 |
| 4 1 | 3 2 | 14 | | 0.479206 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.206625 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.206625 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.294496 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.179353 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.195312 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.179353 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.195312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8369
Printed all single excitations greater than 0.128647
Printed all double excitations greater than 0.153133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9671 %
Double Excitation Contribution : 25.0329 %
||T1||/||T2|| : 1.7305
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 | | -0.850543 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.107043 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.137885 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.137885 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.147717 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.100398 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.100398 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.100874 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101379 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.111415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.173167
Printed all double excitations greater than 0.100066
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= 0.572866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301493 8.204044
2 0.532781 14.497715
3 0.572867 15.588509
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.294128901742420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9118 %
Double Excitation Contribution : 9.0882 %
||T1||/||T2|| : 3.1628
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 | | 0.941172 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095776 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.071084 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084553 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103977 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118369 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099065 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072406 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075139 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.190695
Printed all double excitations greater than 0.060293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3775 %
Double Excitation Contribution : 58.6225 %
||T1||/||T2|| : 0.8401
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 | | 0.397565 |
| 4 1 | 3 2 | 14 | | 0.479201 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.206620 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.206620 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.294491 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.179350 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.195309 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.179350 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.195309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8369
Printed all single excitations greater than 0.128651
Printed all double excitations greater than 0.153131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9651 %
Double Excitation Contribution : 25.0349 %
||T1||/||T2|| : 1.7304
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 | | -0.850529 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.107048 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.137892 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.137892 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.147727 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.100405 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.100405 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.100873 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.101378 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.111414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.173165
Printed all double excitations greater than 0.100070
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= 0.532781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301496 8.204134
2 0.532833 14.499111
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.334163527578871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9119 %
Double Excitation Contribution : 9.0881 %
||T1||/||T2|| : 3.1628
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 | | 0.941172 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095777 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.071085 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084554 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103978 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118370 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099066 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072407 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075139 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.190695
Printed all double excitations greater than 0.060293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4542 %
Double Excitation Contribution : 58.5458 %
||T1||/||T2|| : 0.8415
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 | | 0.397946 |
| 4 1 | 3 2 | 14 | | 0.479653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.206399 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.206399 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.294226 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.179257 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | -0.195167 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.179257 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | -0.195167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8370
Printed all single excitations greater than 0.128770
Printed all double excitations greater than 0.153030
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301515 8.204650
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.565480737696699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9223 %
Double Excitation Contribution : 9.0777 %
||T1||/||T2|| : 3.1648
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 | | 0.941228 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095676 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.071026 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084473 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.103905 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118296 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.099027 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072371 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.075126 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.069821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.190706
Printed all double excitations greater than 0.060259
*******************************************************************************
--------------------------
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= 0.579718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3014548478 8.2030036865
2 0.5575336640 15.1712627414
3 0.5793240137 15.7642083178
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.565541229342613
@@ 4 2 -7.309462413168506
@@ 4 3 -7.287672063517137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7340 %
Double Excitation Contribution (+/-): 0.0077 % / 2.2583 %
||T1||/||T2|| : 6.5673
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 | | 0.975279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049008 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036367 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043439 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052836 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061080 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051104 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037473 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038682 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030761 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8612 %
Double Excitation Contribution (+/-): 0.0091 % / 2.1297 %
||T1||/||T2|| : 6.7643
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 | | 0.776962 |
| 4 1 | 3 2 | 14 | | 0.583458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037895 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033296 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040857 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044991 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.036831 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029971 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6929 %
Double Excitation Contribution (+/-): 0.0084 % / 2.2987 %
||T1||/||T2|| : 6.5073
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 | | -0.594927 |
| 4 1 | 3 2 | 14 | | 0.784503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032599 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035645 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.038580 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034088 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.040252 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.047792 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.040399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030378
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= 0.579324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301455 8.203003
2 0.557534 15.171263
3 0.579324 15.764208
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 -7.287672068203676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7340 %
Double Excitation Contribution (+/-): 0.0077 % / 2.2583 %
||T1||/||T2|| : 6.5673
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 | | 0.975279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049008 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036367 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043439 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052836 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061080 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051104 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037473 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038682 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030761 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8612 %
Double Excitation Contribution (+/-): 0.0091 % / 2.1297 %
||T1||/||T2|| : 6.7643
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 | | 0.776962 |
| 4 1 | 3 2 | 14 | | 0.583458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037895 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033296 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040857 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044991 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.036831 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029971 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6929 %
Double Excitation Contribution (+/-): 0.0084 % / 2.2987 %
||T1||/||T2|| : 6.5073
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 | | -0.594927 |
| 4 1 | 3 2 | 14 | | 0.784503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032599 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035645 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.038580 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034088 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.040252 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.047792 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.040399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030378
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= 0.557534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301454 8.202993
2 0.557533 15.171255
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 -7.309462706082929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7340 %
Double Excitation Contribution (+/-): 0.0077 % / 2.2583 %
||T1||/||T2|| : 6.5673
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 | | 0.975279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049008 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036367 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043439 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052836 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061080 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051104 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037473 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038682 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030761 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8612 %
Double Excitation Contribution (+/-): 0.0091 % / 2.1297 %
||T1||/||T2|| : 6.7643
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 | | 0.776962 |
| 4 1 | 3 2 | 14 | | 0.583458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037895 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033296 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.040857 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044991 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.036831 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.029971 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029249
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301469 8.203395
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.565526838116634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7367 %
Double Excitation Contribution (+/-): 0.0077 % / 2.2557 %
||T1||/||T2|| : 6.5713
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 | | 0.975293 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048951 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036332 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043393 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052794 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061039 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.051085 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037456 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.038675 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030763 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.036248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197724
Printed all double excitations greater than 0.030089
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7890988040
Total MP2 energy: -7.8541052633
Total CC2 energy: -7.8542285163
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1395674 | 3.79782 | 30631.496 | 96.57 |
| ^1A1 | 2 | 0.2357437 | 6.41491 | 51739.770 | 95.41 |
| ^1A1 | 3 | 0.2490522 | 6.77706 | 54660.642 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1203794 | 3.27569 | 26420.218 | 99.50 |
| ^3A1 | 2 | 0.2188012 | 5.95388 | 48021.315 | 99.22 |
| ^3A1 | 3 | 0.2449363 | 6.66506 | 53757.315 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1820772 | 4.95457 | 39961.336 | 95.66 |
| ^1B1 | 2 | 0.2629344 | 7.15481 | 57707.438 | 95.42 |
| ^1B1 | 3 | 0.3131530 | 8.52133 | 68729.141 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1570458 | 4.27343 | 34467.561 | 99.48 |
| ^3B1 | 2 | 0.2546560 | 6.92954 | 55890.534 | 98.87 |
| ^3B1 | 3 | 0.3046877 | 8.29097 | 66871.209 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1820772 | 4.95457 | 39961.336 | 95.66 |
| ^1B2 | 2 | 0.2629344 | 7.15481 | 57707.438 | 95.42 |
| ^1B2 | 3 | 0.3131530 | 8.52133 | 68729.141 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1570458 | 4.27343 | 34467.561 | 99.48 |
| ^3B2 | 2 | 0.2546560 | 6.92954 | 55890.534 | 98.87 |
| ^3B2 | 3 | 0.3046877 | 8.29097 | 66871.209 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3088156 | 8.40330 | 67777.179 | 95.43 |
| ^1A2 | 2 | 0.5659266 | 15.39965 | 124206.542 | 95.07 |
| ^1A2 | 3 | 0.5895813 | 16.04332 | 129398.141 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3097399 | 8.42845 | 67980.055 | 99.07 |
| ^3A2 | 2 | 0.5655803 | 15.39022 | 124130.526 | 99.17 |
| ^3A2 | 3 | 0.5887669 | 16.02116 | 129219.388 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7146611486
2 ^1A1 -7.6184847771
3 ^1A1 -7.6051763040
1 ^3A1 -7.7338491461
2 ^3A1 -7.6354273057
3 ^3A1 -7.6092921667
1 ^1B1 -7.6721512714
2 ^1B1 -7.5912940805
3 ^1B1 -7.5410755034
1 ^3B1 -7.6971827497
2 ^3B1 -7.5995725053
3 ^3B1 -7.5495408662
1 ^1B2 -7.6721512714
2 ^1B2 -7.5912940805
3 ^1B2 -7.5410755034
1 ^3B2 -7.6971827497
2 ^3B2 -7.5995725053
3 ^3B2 -7.5495408662
1 ^1A2 -7.5454129644
2 ^1A2 -7.2883018670
3 ^1A2 -7.2646472005
1 ^3A2 -7.5444885910
2 ^3A2 -7.2886482197
3 ^3A2 -7.2654616579
Total SCF energy: -7.7890988040
Total RSTAR energy: -7.8542285163
Total CCSD energy: -7.8667008735
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1319078 | 3.58939 | 28950.423 | 91.91 |
| ^1A1 | 2 | 0.2290907 | 6.23388 | 50279.604 | 91.11 |
| ^1A1 | 3 | 0.2441827 | 6.64455 | 53591.917 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1181913 | 3.21615 | 25939.993 | 98.86 |
| ^3A1 | 2 | 0.2145217 | 5.83743 | 47082.067 | 98.27 |
| ^3A1 | 3 | 0.2404323 | 6.54250 | 52768.790 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1740127 | 4.73513 | 38191.382 | 90.98 |
| ^1B1 | 2 | 0.2575206 | 7.00749 | 56519.230 | 91.56 |
| ^1B1 | 3 | 0.3050272 | 8.30021 | 66945.722 | 91.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1527111 | 4.15548 | 33516.213 | 98.51 |
| ^3B1 | 2 | 0.2501096 | 6.80583 | 54892.703 | 97.89 |
| ^3B1 | 3 | 0.2975932 | 8.09792 | 65314.159 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1740127 | 4.73513 | 38191.382 | 90.98 |
| ^1B2 | 2 | 0.2575206 | 7.00749 | 56519.230 | 91.56 |
| ^1B2 | 3 | 0.3050272 | 8.30021 | 66945.722 | 91.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1527111 | 4.15548 | 33516.213 | 98.51 |
| ^3B2 | 2 | 0.2501096 | 6.80583 | 54892.703 | 97.89 |
| ^3B2 | 3 | 0.2975932 | 8.09792 | 65314.159 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3019329 | 8.21601 | 66266.619 | 91.17 |
| ^1A2 | 2 | 0.5385153 | 14.65375 | 118190.450 | 51.83 |
| ^1A2 | 3 | 0.5749987 | 15.64651 | 126197.630 | 78.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3018298 | 8.21321 | 66243.986 | 97.80 |
| ^3A2 | 2 | 0.5578763 | 15.18059 | 122439.705 | 97.93 |
| ^3A2 | 3 | 0.5797177 | 15.77492 | 127233.318 | 97.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7347930405
2 ^1A1 -7.6376101377
3 ^1A1 -7.6225181326
1 ^3A1 -7.7485095677
2 ^3A1 -7.6521791877
3 ^3A1 -7.6262685724
1 ^1B1 -7.6926881332
2 ^1B1 -7.6091803103
3 ^1B1 -7.5616737191
1 ^3B1 -7.7139897714
2 ^3B1 -7.6165913135
3 ^3B1 -7.5691076655
1 ^1B2 -7.6926881332
2 ^1B2 -7.6091803103
3 ^1B2 -7.5616737191
1 ^3B2 -7.7139897714
2 ^3B2 -7.6165913135
3 ^3B2 -7.5691076655
1 ^1A2 -7.5647679387
2 ^1A2 -7.3281855526
3 ^1A2 -7.2917021577
1 ^3A2 -7.5648710605
2 ^3A2 -7.3088245258
3 ^3A2 -7.2869832181
Total SCF energy: -7.7890988040
Total RSTAR energy: -7.8667008735
Total CC3 energy: -7.8669960772
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1313552 | 3.57436 | 28829.129 | 91.59 |
| ^1A1 | 2 | 0.2286117 | 6.22084 | 50174.474 | 90.87 |
| ^1A1 | 3 | 0.2437731 | 6.63340 | 53502.016 | 92.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1181352 | 3.21462 | 25927.669 | 98.82 |
| ^3A1 | 2 | 0.2142377 | 5.82970 | 47019.733 | 98.21 |
| ^3A1 | 3 | 0.2400739 | 6.53274 | 52690.140 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1735057 | 4.72133 | 38080.091 | 90.71 |
| ^1B1 | 2 | 0.2570992 | 6.99603 | 56426.760 | 91.31 |
| ^1B1 | 3 | 0.3045933 | 8.28841 | 66850.510 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1524844 | 4.14931 | 33466.453 | 98.46 |
| ^3B1 | 2 | 0.2497454 | 6.79592 | 54812.788 | 97.82 |
| ^3B1 | 3 | 0.2972384 | 8.08827 | 65236.277 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1735057 | 4.72133 | 38080.091 | 90.71 |
| ^1B2 | 2 | 0.2570992 | 6.99603 | 56426.760 | 91.31 |
| ^1B2 | 3 | 0.3045933 | 8.28841 | 66850.510 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1524844 | 4.14931 | 33466.453 | 98.46 |
| ^3B2 | 2 | 0.2497454 | 6.79592 | 54812.788 | 97.82 |
| ^3B2 | 3 | 0.2972384 | 8.08827 | 65236.277 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3015153 | 8.20465 | 66174.967 | 90.92 |
| ^1A2 | 2 | 0.5328325 | 14.49911 | 116943.226 | 41.45 |
| ^1A2 | 3 | 0.5728672 | 15.58851 | 125729.811 | 74.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3014692 | 8.20340 | 66164.850 | 97.74 |
| ^3A2 | 2 | 0.5575334 | 15.17125 | 122364.430 | 97.86 |
| ^3A2 | 3 | 0.5793240 | 15.76421 | 127146.922 | 97.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7356408989
2 ^1A1 -7.6383843496
3 ^1A1 -7.6232229531
1 ^3A1 -7.7488609226
2 ^3A1 -7.6527584090
3 ^3A1 -7.6269221330
1 ^1B1 -7.6934904147
2 ^1B1 -7.6098968408
3 ^1B1 -7.5624027369
1 ^3B1 -7.7145116966
2 ^3B1 -7.6172506380
3 ^3B1 -7.5697577239
1 ^1B2 -7.6934904147
2 ^1B2 -7.6098968408
3 ^1B2 -7.5624027369
1 ^3B2 -7.7145116966
2 ^3B2 -7.6172506380
3 ^3B2 -7.5697577239
1 ^1A2 -7.5654807377
2 ^1A2 -7.3341635276
3 ^1A2 -7.2941289017
1 ^3A2 -7.5655268381
2 ^3A2 -7.3094627061
3 ^3A2 -7.2876720682
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2221.846 569.312
Date and time (Linux) : Sat Jan 18 07:31:30 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 minutes 5 seconds
Total wall time used in DALTON: 9 minutes 30 seconds
Date and time (Linux) : Sat Jan 18 07:31:30 2020
Host name : nazare094.cluster
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