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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-34.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 07:43:00 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 3.400
*******************************************************************
*********** 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 -0.42705354 Isotope 1
1 : 0.00000000 0.00000000 2.97294646 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 -0.4270535393
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.852682 0.000000 1.000000 0.000000
IC 2.852682 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 177159.24 MHz ( 5.909396 cm-1)
@ Nuclear repulsion energy : 0.882352941176 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.69178584 4.30009042 14.34355770
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 1.25 seconds
Total CPU time used in HERMIT: 1.41 seconds
Total wall time used in HERMIT: 0.36 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
-2.480520 -0.575847 -0.172381 -0.075252
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 07:43:00 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 0.73 seconds
WALL time used in FORMSUP is 0.18 seconds
@ 1 -7.92496172217 7.75D-01 -7.92D+00 2 0 0 0
Virial theorem: -V/T = 1.965517
@ MULPOP Li 0.67; H -0.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97906927668 1.64D-01 -5.41D-02 2 0 0 0
Virial theorem: -V/T = 2.000480
@ MULPOP Li 0.47; H -0.47;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98336818432 2.57D-02 -4.30D-03 2 0 0 0
Virial theorem: -V/T = 2.007263
@ MULPOP Li 0.37; H -0.37;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98353768432 4.49D-03 -1.70D-04 2 0 0 0
Virial theorem: -V/T = 2.007870
@ MULPOP Li 0.34; H -0.34;
-----------------------------------------------------------------------------
@ 5 -7.98354735426 1.26D-03 -9.67D-06 2 0 0 0
Virial theorem: -V/T = 2.007796
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.98354842417 2.46D-04 -1.07D-06 2 0 0 0
Virial theorem: -V/T = 2.007768
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.98354845950 3.81D-05 -3.53D-08 2 0 0 0
Virial theorem: -V/T = 2.007763
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.98354846020 3.06D-06 -6.99D-10 2 0 0 0
Virial theorem: -V/T = 2.007763
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.98354846020 2.86D-07 -2.97D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.983548460202 2.86D-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 -2.46405405 -0.29041328 -0.00809909 0.05033827 0.05854358
0.13785720 0.16485997 0.17323020 0.23188260 0.31159705
0.39198701 0.40298474 0.45161245 0.50274560 0.55505561
0.64229465 0.71873985 0.81191785 0.95435480 0.98521863
1.20921210 1.23181451
2 B1 0.02798467 0.09658077 0.17286827 0.27569545 0.45528009
0.48305935 0.49287392 0.64796306 0.91599459 0.99476294
1.23597702 1.29991721 1.33486147 1.44387976 1.47172475
1.96593756 2.27141096 3.03058908 4.29450020 4.84476573
3 B2 0.02798467 0.09658077 0.17286827 0.27569545 0.45528009
0.48305935 0.49287392 0.64796306 0.91599459 0.99476294
1.23597702 1.29991721 1.33486147 1.44387976 1.47172475
1.96593756 2.27141096 3.03058908 4.29450020 4.84476573
4 A2 0.16485997 0.45161245 0.50274560 0.98521863 1.23181451
1.23510304 1.34847525 1.95933038 2.48439280 6.31679615
8.46494233
E(LUMO) : -0.00809909 au (symmetry 1)
- E(HOMO) : -0.29041328 au (symmetry 1)
------------------------------------------
gap : 0.28231419 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.136 0.284
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.983548460202
@ Nuclear repulsion: 0.882352941176
@ Electronic energy: -8.865901401378
@ Final gradient norm: 0.000000286267
Date and time (Linux) : Sat Jan 18 07:43:00 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0023 -0.0052 -0.0072 -0.0547 0.0139 -0.0292 -0.0000
2 Li :s 0.0083 0.1587 -0.1107 0.0390 0.0521 -0.0264 -0.0000
3 Li :s 0.0243 0.0327 -7.7938 -35.1165 8.0895 -21.2088 -0.0000
4 Li :s -0.0053 0.3886 13.7205 62.6758 -14.3690 36.9710 0.0000
5 Li :s 0.0003 0.0385 -2.1028 -6.5177 1.7925 -2.7656 -0.0000
6 Li :pz -0.0203 0.0521 0.0326 -0.0322 -0.0289 0.0209 0.0000
7 Li :pz 0.0403 0.1135 0.1119 0.0297 0.2299 -0.2044 -0.0000
8 Li :pz 0.0031 0.0701 0.0743 -0.7134 -1.3810 1.0755 0.0000
9 Li :pz -0.0007 0.0118 0.4629 0.4128 1.5295 -0.6158 -0.0000
10 Li :dxx -0.0001 -0.0038 0.0258 0.0662 0.0324 0.1907 -0.3967
11 Li :dyy -0.0001 -0.0038 0.0258 0.0662 0.0324 0.1907 0.3967
12 Li :dzz -0.0007 0.0074 -0.0015 0.0770 -0.1095 -0.2964 -0.0000
13 Li :dxx -0.0052 -0.0052 -0.1223 -0.3385 -0.1455 -0.8751 1.7779
14 Li :dyy -0.0052 -0.0052 -0.1223 -0.3385 -0.1455 -0.8751 -1.7779
15 Li :dzz -0.0065 -0.0049 0.0038 -0.3649 0.5270 1.3169 0.0000
16 Li :dxx 0.0005 -0.0353 -1.4844 -6.8577 1.6763 -3.8039 -0.8967
17 Li :dyy 0.0005 -0.0353 -1.4844 -6.8577 1.6763 -3.8039 0.8967
18 Li :dzz 0.0005 -0.0173 -1.5594 -6.8207 1.3435 -5.0321 -0.0000
19 Li :fxxz -0.0026 -0.0012 -0.0015 -0.0088 -0.0213 0.0213 -0.0143
20 Li :fyyz -0.0026 -0.0012 -0.0015 -0.0088 -0.0213 0.0213 0.0143
21 Li :fzzz -0.0028 0.0025 0.0000 -0.0058 -0.0111 0.0159 0.0000
22 Li :fxxz -0.0036 -0.0029 0.0046 0.0147 0.0400 -0.0644 0.0444
23 Li :fyyz -0.0036 -0.0029 0.0046 0.0147 0.0400 -0.0644 -0.0444
24 Li :fzzz -0.0034 -0.0004 0.0048 0.0156 0.0423 -0.0333 -0.0000
25 Li :g500 0.0003 -0.0002 0.0060 0.0110 0.0142 0.0581 -0.1355
26 Li :g500 0.0005 -0.0005 0.0120 0.0221 0.0284 0.1162 0.0000
27 Li :g500 0.0008 0.0001 0.0024 0.0250 -0.0219 -0.0495 -0.1351
28 Li :g500 0.0003 -0.0002 0.0060 0.0110 0.0142 0.0581 0.1355
29 Li :g500 0.0008 0.0001 0.0024 0.0250 -0.0219 -0.0495 0.1351
30 Li :g500 0.0004 0.0013 -0.0032 0.0148 -0.0330 -0.1076 -0.0000
31 H :s 0.0041 0.7459 0.1242 -0.0460 -0.1601 -0.2039 0.0000
32 H :s -0.0005 -0.0312 -0.0006 0.0107 0.0321 0.0319 0.0000
33 H :s -0.0007 -0.0963 -0.0345 -0.0532 -0.1608 -0.0510 -0.0000
34 H :s -0.0012 0.0615 0.0511 0.0492 0.2139 0.1743 0.0000
35 H :pz 0.0011 -0.0006 0.0063 0.0086 0.0232 0.0367 -0.0000
36 H :pz -0.0043 -0.0043 -0.0238 -0.0335 -0.0851 -0.1410 0.0000
37 H :pz 0.0000 -0.0061 0.0132 0.0177 0.0623 0.0602 -0.0000
44 H :fxxz 0.0005 0.0001 0.0023 0.0031 0.0084 0.0132 -0.0002
45 H :fyyz 0.0005 0.0001 0.0023 0.0031 0.0084 0.0132 0.0002
46 H :fzzz 0.0004 0.0001 0.0024 0.0034 0.0088 0.0145 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0914 0.0199 0.0290 -0.0058 0.0106
2 Li :s 0.3548 0.0067 0.0581 0.1024 0.3013
3 Li :s 62.8794 9.4131 20.5411 -39.7427 -58.6336
4 Li :s -107.7734 -18.9156 -31.8671 71.0022 101.4079
5 Li :s 7.1279 1.3162 1.6367 -3.4814 -4.8836
6 Li :pz -0.0227 0.0391 0.0971 -0.0187 0.0040
7 Li :pz -0.4399 0.6603 1.8837 0.6758 0.0666
8 Li :pz 0.8117 -4.4674 0.8692 1.1681 -1.0609
9 Li :pz -0.3113 1.1026 0.2702 -0.0704 0.2275
10 Li :dxx -0.0360 0.1640 -0.0972 0.2258 -0.4090
11 Li :dyy -0.0360 0.1640 -0.0972 0.2258 -0.4090
12 Li :dzz -0.1583 -0.3790 0.3383 -0.7214 0.2425
13 Li :dxx 0.2348 -0.7494 0.4746 -1.1706 1.8004
14 Li :dyy 0.2348 -0.7494 0.4746 -1.1706 1.8004
15 Li :dzz 0.7846 1.7437 -1.4514 3.5587 -1.3157
16 Li :dxx 12.5618 2.4647 3.7338 -8.4741 -12.9617
17 Li :dyy 12.5618 2.4647 3.7338 -8.4741 -12.9617
18 Li :dzz 12.3107 0.4158 5.6335 -8.8290 -12.4959
19 Li :fxxz 0.0205 -0.0567 -0.0565 -0.0164 -0.0318
20 Li :fyyz 0.0205 -0.0567 -0.0565 -0.0164 -0.0318
21 Li :fzzz 0.0139 -0.0272 -0.0393 0.0095 -0.0271
22 Li :fxxz -0.0536 0.1188 0.1164 -0.0216 0.0786
23 Li :fyyz -0.0536 0.1188 0.1164 -0.0216 0.0786
24 Li :fzzz -0.0437 0.0744 0.2093 0.0684 0.0607
25 Li :g500 0.0071 0.0588 -0.0283 0.0751 -0.1500
26 Li :g500 0.0143 0.1176 -0.0566 0.1503 -0.3001
27 Li :g500 -0.0281 -0.0677 0.0832 -0.1971 -0.0693
28 Li :g500 0.0071 0.0588 -0.0283 0.0751 -0.1500
29 Li :g500 -0.0281 -0.0677 0.0832 -0.1971 -0.0693
30 Li :g500 -0.0364 -0.1231 0.1281 -0.2573 0.0804
31 H :s -0.0359 0.3981 -0.3138 0.1228 -0.1118
32 H :s -0.0119 0.1458 -0.0965 -0.0076 0.0415
33 H :s 0.1079 -1.1979 0.7600 0.3354 -0.4176
34 H :s -0.1763 4.3928 -5.4311 -3.3609 1.3470
35 H :pz -0.0135 -0.0248 0.1305 0.2221 -0.0576
36 H :pz 0.0464 0.0853 -0.5032 -0.8444 0.2071
37 H :pz -0.0371 -0.0732 0.3840 0.5625 -0.1493
41 H :dxx -0.0033 0.0555 -0.0531 -0.0375 0.0227
42 H :dyy -0.0033 0.0555 -0.0531 -0.0375 0.0227
43 H :dzz -0.0062 0.0606 -0.0520 -0.0501 0.0318
44 H :fxxz -0.0046 -0.0101 0.0505 0.0819 -0.0210
45 H :fyyz -0.0046 -0.0101 0.0505 0.0819 -0.0210
46 H :fzzz -0.0049 -0.0087 0.0494 0.0851 -0.0215
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0224 0.0724 -0.0278 -0.1046 -0.0295 0.0000 0.0222
2 Li :px 0.1752 -0.2658 -0.0770 -1.6723 -0.1842 -0.0000 0.0896
3 Li :px -0.4057 2.0909 -0.2302 2.8295 0.1705 0.0000 0.0192
4 Li :px 1.1816 -1.3560 0.0889 -0.9879 -0.0470 0.0000 -0.0096
5 Li :dxz -0.0932 -0.0933 -0.7847 -0.1022 1.5983 0.0000 -0.9408
6 Li :dxz 0.4098 0.3859 3.5200 0.5646 -7.3804 0.0000 4.4355
7 Li :dxz -0.2066 -0.3021 -1.7446 -0.0748 1.6266 -0.0000 -0.8547
8 Li :fxxx -0.0083 0.0290 0.0043 0.0753 0.0322 0.0807 0.0596
9 Li :fxyy -0.0083 0.0290 0.0043 0.0753 0.0322 -0.2422 0.0596
10 Li :fxzz -0.0095 0.0256 -0.0261 0.0859 -0.1018 0.0000 -0.2195
11 Li :fxxx 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 -0.2622 -0.1926
12 Li :fxyy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 0.7867 -0.1926
13 Li :fxzz 0.0237 -0.0558 0.0731 -0.2210 0.4515 0.0000 0.7204
14 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 0.0067 -0.3276
15 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 -0.0202 -0.3276
16 Li :g500 -0.0320 -0.0302 -0.2682 -0.0385 0.5614 -0.0000 -0.3290
17 H :px 0.0024 0.0025 0.0082 -0.0031 -0.0398 0.0000 -0.0343
18 H :px -0.0066 -0.0054 -0.0371 0.0078 0.1422 -0.0000 0.1602
19 H :px 0.0061 0.0124 -0.0171 0.0028 -0.1343 0.0000 -0.1579
21 H :dxz -0.0014 -0.0007 -0.0064 0.0030 0.0131 -0.0000 -0.0116
22 H :fxxx 0.0008 0.0008 0.0037 -0.0009 -0.0153 0.0001 -0.0144
23 H :fxyy 0.0008 0.0008 0.0037 -0.0009 -0.0153 -0.0002 -0.0144
24 H :fxzz 0.0010 0.0006 0.0043 -0.0020 -0.0131 0.0000 -0.0099
Orbital 8 9 10
1 Li :px -0.3428 0.0022 0.0481
2 Li :px 0.1737 -0.3832 0.2268
3 Li :px -2.3719 0.1497 0.0729
4 Li :px 0.6437 -0.0296 -0.0156
5 Li :dxz 0.1537 0.9383 3.0182
6 Li :dxz -0.3713 -4.1787 -11.1666
7 Li :dxz 0.0230 0.2507 1.4353
8 Li :fxxx -0.1709 -0.0024 0.0114
9 Li :fxyy -0.1709 -0.0024 0.0114
10 Li :fxzz -0.1785 0.0560 -0.1177
11 Li :fxxx 0.4799 0.0742 -0.0555
12 Li :fxyy 0.4799 0.0742 -0.0555
13 Li :fxzz 0.5032 -0.6620 0.0967
14 Li :g500 0.0401 0.2941 1.0479
15 Li :g500 0.0401 0.2941 1.0479
16 Li :g500 0.0421 0.3172 1.0566
17 H :px 0.0034 0.9870 -0.1202
18 H :px -0.0075 -3.6264 0.4430
19 H :px -0.0136 2.5119 -0.3009
21 H :dxz -0.0022 0.0075 0.0240
22 H :fxxx 0.0009 0.3669 -0.0454
23 H :fxyy 0.0009 0.3669 -0.0454
24 H :fxzz 0.0025 0.3672 -0.0454
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0224 0.0724 -0.0278 -0.1046 -0.0295 -0.0000 0.0222
2 Li :py 0.1752 -0.2658 -0.0770 -1.6723 -0.1842 0.0000 0.0896
3 Li :py -0.4057 2.0909 -0.2302 2.8295 0.1705 -0.0000 0.0192
4 Li :py 1.1816 -1.3560 0.0889 -0.9879 -0.0470 0.0000 -0.0096
5 Li :dyz -0.0932 -0.0933 -0.7847 -0.1022 1.5983 0.0000 -0.9408
6 Li :dyz 0.4098 0.3859 3.5200 0.5646 -7.3804 -0.0000 4.4355
7 Li :dyz -0.2066 -0.3021 -1.7446 -0.0748 1.6266 0.0000 -0.8547
8 Li :fxxy -0.0083 0.0290 0.0043 0.0753 0.0322 -0.2422 0.0596
9 Li :fyyy -0.0083 0.0290 0.0043 0.0753 0.0322 0.0807 0.0596
10 Li :fyzz -0.0095 0.0256 -0.0261 0.0859 -0.1018 -0.0000 -0.2195
11 Li :fxxy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 0.7867 -0.1926
12 Li :fyyy 0.0208 -0.0643 -0.0147 -0.1880 -0.1115 -0.2622 -0.1926
13 Li :fyzz 0.0237 -0.0558 0.0731 -0.2210 0.4515 -0.0000 0.7204
14 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 -0.0202 -0.3276
15 Li :g500 -0.0321 -0.0301 -0.2683 -0.0367 0.5569 0.0067 -0.3276
16 Li :g500 -0.0320 -0.0302 -0.2682 -0.0385 0.5614 0.0000 -0.3290
17 H :py 0.0024 0.0025 0.0082 -0.0031 -0.0398 0.0000 -0.0343
18 H :py -0.0066 -0.0054 -0.0371 0.0078 0.1422 -0.0000 0.1602
19 H :py 0.0061 0.0124 -0.0171 0.0028 -0.1343 -0.0000 -0.1579
21 H :dyz -0.0014 -0.0007 -0.0064 0.0030 0.0131 -0.0000 -0.0116
22 H :fxxy 0.0008 0.0008 0.0037 -0.0009 -0.0153 -0.0002 -0.0144
23 H :fyyy 0.0008 0.0008 0.0037 -0.0009 -0.0153 0.0001 -0.0144
24 H :fyzz 0.0010 0.0006 0.0043 -0.0020 -0.0131 0.0000 -0.0099
Orbital 8 9 10
1 Li :py -0.3428 0.0022 0.0481
2 Li :py 0.1737 -0.3832 0.2268
3 Li :py -2.3719 0.1497 0.0729
4 Li :py 0.6437 -0.0296 -0.0156
5 Li :dyz 0.1537 0.9383 3.0182
6 Li :dyz -0.3713 -4.1787 -11.1666
7 Li :dyz 0.0230 0.2507 1.4353
8 Li :fxxy -0.1709 -0.0024 0.0114
9 Li :fyyy -0.1709 -0.0024 0.0114
10 Li :fyzz -0.1785 0.0560 -0.1177
11 Li :fxxy 0.4799 0.0742 -0.0555
12 Li :fyyy 0.4799 0.0742 -0.0555
13 Li :fyzz 0.5032 -0.6620 0.0967
14 Li :g500 0.0401 0.2941 1.0479
15 Li :g500 0.0401 0.2941 1.0479
16 Li :g500 0.0421 0.3172 1.0566
17 H :py 0.0034 0.9870 -0.1202
18 H :py -0.0075 -3.6264 0.4430
19 H :py -0.0136 2.5119 -0.3009
21 H :dyz -0.0022 0.0075 0.0240
22 H :fxxy 0.0009 0.3669 -0.0454
23 H :fyyy 0.0009 0.3669 -0.0454
24 H :fyzz 0.0025 0.3672 -0.0454
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.7935 -1.6833 -0.7783 3.1006 0.0000 0.0895 0.2369
2 Li :dxy 3.5558 7.8081 3.6797 -11.5226 -0.0000 -0.3510 -0.8490
3 Li :dxy -1.7934 -1.6756 -0.7200 1.4506 0.0000 0.0394 0.0893
4 Li :fxyz -0.0286 0.1508 -0.3654 -0.1449 0.0000 0.4449 1.5239
5 Li :fxyz 0.0889 -0.5733 1.1476 0.0814 -0.0000 -0.3291 -0.9801
6 Li :g500 -0.2710 -0.5878 -0.2702 1.0738 0.2887 0.1382 0.0546
7 Li :g500 -0.2710 -0.5878 -0.2702 1.0738 -0.2887 0.1382 0.0546
8 Li :g500 -0.2703 -0.5787 -0.2995 1.0771 -0.0000 -0.5963 0.2491
10 H :dxy -0.0020 0.0053 -0.0100 0.0001 -0.0000 -0.0041 0.0471
11 H :fxyz -0.0003 -0.0002 -0.0018 0.0010 -0.0000 -0.0125 0.0051
Orbital 8 9 10
1 Li :dxy -0.8343 0.0070 0.0809
2 Li :dxy 9.9672 0.0935 -0.3291
3 Li :dxy -0.9639 -0.0029 0.0310
4 Li :fxyz 0.0058 -0.1944 0.1414
5 Li :fxyz -0.0063 -0.0812 -0.0679
6 Li :g500 -1.1003 0.0156 0.0237
7 Li :g500 -1.1003 0.0156 0.0237
8 Li :g500 -1.1006 -0.2861 0.1056
9 H :dxy 0.0007 -0.1508 -0.0379
10 H :dxy -0.0055 1.1852 -0.0509
11 H :fxyz -0.0029 0.0091 1.0097
Total CPU time used in SIRIUS : 1.20 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Sat Jan 18 07:43:00 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -8.0409327977952891
Iter. 1: Coupled cluster CC2 energy : -8.0409282718164174
Iter. 2: Coupled cluster CC2 energy : -8.0410876430390203
Iter. 3: Coupled cluster CC2 energy : -8.0410977250917313
Iter. 4: Coupled cluster CC2 energy : -8.0410927494182225
Iter. 5: Coupled cluster CC2 energy : -8.0410944057257741
Iter. 6: Coupled cluster CC2 energy : -8.0410945658957438
Iter. 7: Coupled cluster CC2 energy : -8.0410944844870098
Iter. 8: Coupled cluster CC2 energy : -8.0410944886153182
CC2 energy converged to within 0.10D-07 is -8.041094488615
Final 2-norm of the CC vector function: 7.19901023D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835484602
Total MP2 energy: -8.0409327978
Total CC2 energy: -8.0410944886
+--------------------------------------------+
! 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 0.1315321153 3.5791709245
2 0.2193395938 5.9685339588
3 0.2341508232 6.3715680124
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909562373348637
@@ 1 2 -7.821754894835827
@@ 1 3 -7.806943665442371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2707 %
Double Excitation Contribution : 4.7293 %
||T1||/||T2|| : 4.4883
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 | | 0.874605 |
| 1 1 | 2 2 | 46 | | -0.372936 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.093209 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.073063 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.092187 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.063685 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.060085 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.058950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195213
Printed all double excitations greater than 0.043494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6925 %
Double Excitation Contribution : 4.3075 %
||T1||/||T2|| : 4.7133
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 | | 0.235469 |
| 1 1 | 2 2 | 46 | | 0.704201 |
| 1 1 | 3 2 | 47 | | -0.589085 |
| 1 1 | 6 2 | 50 | | 0.217575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.066393 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.072955 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063611 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.049471 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.059568 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.057140 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.056169 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.049908 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.044344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8341 %
Double Excitation Contribution : 4.1659 %
||T1||/||T2|| : 4.7963
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 | | 0.361986 |
| 1 1 | 2 2 | 46 | | 0.478619 |
| 1 1 | 3 2 | 47 | | 0.746330 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.048863 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.046075 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.068120 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.044122 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073583 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.055891 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062363 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.055844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040821
--------------------------
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 0.1112539598 3.0273742461
2 0.2040847233 5.5534278182
3 0.2232378086 6.0746097796
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.929840528774115
@@ 1 2 -7.837009765274580
@@ 1 3 -7.817856680031598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4632 %
Double Excitation Contribution (+/-): 0.0052 % / 0.5316 %
||T1||/||T2|| : 13.6122
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 | | 0.825246 |
| 1 1 | 2 2 | 46 | | -0.351915 |
| 1 1 | 3 2 | 47 | | -0.285555 |
| 1 1 | 4 2 | 48 | | -0.199708 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.024978 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026680 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025047 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.028159 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.015973 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.017212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2351 %
Double Excitation Contribution (+/-): 0.0018 % / 0.7632 %
||T1||/||T2|| : 11.3900
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 | | -0.429242 |
| 1 1 | 3 2 | 47 | | 0.779392 |
| 1 1 | 4 2 | 48 | | 0.237152 |
| 1 1 | 7 2 | 51 | | -0.249123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.041618 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.018722 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.027587 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.019901 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.024627 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.028898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9011 %
Double Excitation Contribution (+/-): 0.0025 % / 1.0964 %
||T1||/||T2|| : 9.4870
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 | | 0.519329 |
| 1 1 | 2 2 | 46 | | 0.650186 |
| 1 1 | 4 2 | 48 | | 0.339090 |
| 1 1 | 6 2 | 50 | | 0.298625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.042365 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.043117 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036641 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025936 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.024556 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.028248 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.024511 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.024700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020965
*******************************************************************************
--------------------------
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 0.1679540422 4.5702619707
2 0.2452270094 6.6729663714
3 0.2928481466 7.9688034313
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.873140446461292
@@ 2 2 -7.795867479217907
@@ 2 3 -7.748246342053209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8252 %
Double Excitation Contribution : 5.1748 %
||T1||/||T2|| : 4.2807
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 | | 0.790660 |
| 2 1 | 2 2 | 26 | | 0.516760 |
| 2 1 | 3 2 | 27 | | -0.195856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088018 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079026 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.069679 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059309 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061256 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.060011 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194757
Printed all double excitations greater than 0.045496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1517 %
Double Excitation Contribution : 4.8483 %
||T1||/||T2|| : 4.4301
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 | | -0.556597 |
| 2 1 | 2 2 | 26 | | 0.760887 |
| 2 1 | 4 2 | 28 | | -0.232824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060729 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.068001 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.052543 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.046906 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.078005 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070470 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062047 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.055357 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6891 %
Double Excitation Contribution : 4.3109 %
||T1||/||T2|| : 4.7113
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 | | 0.949034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.073518 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082633 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.067156 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083041 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071888 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.043711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041526
*******************************************************************************
--------------------------
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 0.1547033207 4.2096914993
2 0.2411825824 6.5629119147
3 0.2769046530 7.5349589023
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.886391167871810
@@ 2 2 -7.799911906204832
@@ 2 3 -7.764189835615599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3295 %
Double Excitation Contribution (+/-): 0.0041 % / 0.6664 %
||T1||/||T2|| : 12.1711
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 | | 0.733168 |
| 2 1 | 2 2 | 26 | | 0.554596 |
| 2 1 | 3 2 | 27 | | -0.326571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.029011 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029264 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.023210 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.024698 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.025008 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8910 %
Double Excitation Contribution (+/-): 0.0028 % / 1.1061 %
||T1||/||T2|| : 9.4432
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 | | -0.659835 |
| 2 1 | 2 2 | 26 | | 0.660972 |
| 2 1 | 3 2 | 27 | | -0.232103 |
| 2 1 | 4 2 | 28 | | -0.220791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036871 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037464 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.028187 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.030829 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030490 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030716 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030373 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.023075 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.023143 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.022521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1320 %
Double Excitation Contribution (+/-): 0.0025 % / 0.8655 %
||T1||/||T2|| : 10.6867
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 | | 0.392172 |
| 2 1 | 3 2 | 27 | | 0.880722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.020296 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022164 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019007 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019683 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.037477 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.032951 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026313 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.023853 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.029453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018633
*******************************************************************************
--------------------------
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 0.1679540422 4.5702619707
2 0.2452270094 6.6729663714
3 0.2928481466 7.9688034313
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.873140446461291
@@ 3 2 -7.795867479217906
@@ 3 3 -7.748246342053215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8252 %
Double Excitation Contribution : 5.1748 %
||T1||/||T2|| : 4.2807
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 | | 0.790660 |
| 3 1 | 2 2 | 26 | | 0.516760 |
| 3 1 | 3 2 | 27 | | -0.195856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.088018 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079026 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.069679 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059309 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061256 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.060011 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194757
Printed all double excitations greater than 0.045496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1517 %
Double Excitation Contribution : 4.8483 %
||T1||/||T2|| : 4.4301
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 | | -0.556597 |
| 3 1 | 2 2 | 26 | | 0.760887 |
| 3 1 | 4 2 | 28 | | -0.232824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060729 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.068001 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.052543 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.046906 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.078005 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070470 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062047 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.055357 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6891 %
Double Excitation Contribution : 4.3109 %
||T1||/||T2|| : 4.7113
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 | | 0.949034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.073518 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082633 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.067156 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083041 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.071888 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.043711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041526
*******************************************************************************
--------------------------
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 0.1547033207 4.2096914993
2 0.2411825824 6.5629119147
3 0.2769046530 7.5349589023
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.886391167871811
@@ 3 2 -7.799911906204831
@@ 3 3 -7.764189835615603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3295 %
Double Excitation Contribution (+/-): 0.0041 % / 0.6664 %
||T1||/||T2|| : 12.1711
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 | | 0.733168 |
| 3 1 | 2 2 | 26 | | 0.554596 |
| 3 1 | 3 2 | 27 | | -0.326571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.029011 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.029264 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.023210 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.024698 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.025008 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8910 %
Double Excitation Contribution (+/-): 0.0028 % / 1.1061 %
||T1||/||T2|| : 9.4432
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 | | -0.659835 |
| 3 1 | 2 2 | 26 | | 0.660972 |
| 3 1 | 3 2 | 27 | | -0.232103 |
| 3 1 | 4 2 | 28 | | -0.220791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036871 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037464 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.028187 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.030829 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.030490 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030716 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030373 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.023075 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.023143 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.022521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1320 %
Double Excitation Contribution (+/-): 0.0025 % / 0.8655 %
||T1||/||T2|| : 10.6867
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 | | 0.392172 |
| 3 1 | 3 2 | 27 | | 0.880722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.020296 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022164 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019007 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019683 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.037477 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.032951 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026313 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.023853 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.029453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018633
*******************************************************************************
--------------------------
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 0.2903641332 7.9012099881
2 0.5525464654 15.0355541651
3 0.5732800713 15.5997442802
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.750730355460436
@@ 4 2 -7.488548023169027
@@ 4 3 -7.467814417308761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1441 %
Double Excitation Contribution : 4.8559 %
||T1||/||T2|| : 4.4265
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 | | 0.966849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.097652 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.091470 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.082425 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.071513 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.073754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195084
Printed all double excitations greater than 0.044072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3559 %
Double Excitation Contribution : 5.6441 %
||T1||/||T2|| : 4.0887
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 | | 0.820714 |
| 4 1 | 3 2 | 14 | | 0.500682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.051799 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.080879 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071010 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.066539 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.054675 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.058685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194274
Printed all double excitations greater than 0.047514
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8435 %
Double Excitation Contribution : 5.1565 %
||T1||/||T2|| : 4.2887
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 | | 0.512779 |
| 4 1 | 3 2 | 14 | | -0.823927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.054373 |
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.049761 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.057836 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.048461 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.060984 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058892 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.057368 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.055798 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.054032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194775
Printed all double excitations greater than 0.045416
*******************************************************************************
--------------------------
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 0.2915459344 7.9333684355
2 0.5543550496 15.0847682441
3 0.5718987764 15.5621573345
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.749548554227730
@@ 4 2 -7.486739438989365
@@ 4 3 -7.469195712189709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0385 %
Double Excitation Contribution (+/-): 0.0022 % / 0.9593 %
||T1||/||T2|| : 10.1489
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 | | 0.985686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.043748 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042496 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.034930 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.035348 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.035750 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.020082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.0031 % / 0.9207 %
||T1||/||T2|| : 10.3558
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 | | 0.775873 |
| 4 1 | 3 2 | 14 | | 0.607310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.034658 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.031664 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.028735 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024993 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.025967 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.019527 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.019381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0913 %
Double Excitation Contribution (+/-): 0.0028 % / 0.9060 %
||T1||/||T2|| : 10.4424
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 | | -0.612887 |
| 4 1 | 3 2 | 14 | | 0.780103 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.029929 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.027182 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023712 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.021539 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.022096 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.028937 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026699 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.022961 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.021490 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.023633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019066
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 : -8.0410944886153182
Iter. 1: Coupled cluster CCSD energy : -8.0496475278527697
Iter. 2: Coupled cluster CCSD energy : -8.0531618841515051
Iter. 3: Coupled cluster CCSD energy : -8.0532361158729646
Iter. 4: Coupled cluster CCSD energy : -8.0532109575786439
Iter. 5: Coupled cluster CCSD energy : -8.0532570634746001
Iter. 6: Coupled cluster CCSD energy : -8.0532731124814880
Iter. 7: Coupled cluster CCSD energy : -8.0532692719757275
Iter. 8: Coupled cluster CCSD energy : -8.0532701190440310
Iter. 9: Coupled cluster CCSD energy : -8.0532701982296988
Iter. 10: Coupled cluster CCSD energy : -8.0532701886425215
CCSD energy converged to within 0.10D-07 is -8.053270188643
Final 2-norm of the CC vector function: 4.34458911D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835484602
Total RSTAR energy: -8.0410944886
Total CCSD energy: -8.0532701886
+--------------------------------------------+
! 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 0.1222351936 3.3261888167
2 0.2124554030 5.7812055997
3 0.2278217630 6.1993455247
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.931034995056167
@@ 1 2 -7.840814785597481
@@ 1 3 -7.825448425630666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5265 %
Double Excitation Contribution : 10.4735 %
||T1||/||T2|| : 2.9237
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 | | 0.841650 |
| 1 1 | 2 2 | 46 | | -0.367659 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.107291 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.090127 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.123352 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105042 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097158 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095564 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.069521 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.069864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.189237
Printed all double excitations greater than 0.064726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0914 %
Double Excitation Contribution : 8.9086 %
||T1||/||T2|| : 3.1977
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 | | 0.206345 |
| 1 1 | 2 2 | 46 | | 0.661429 |
| 1 1 | 3 2 | 47 | | -0.609420 |
| 1 1 | 6 2 | 50 | | 0.213241 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.073417 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.098707 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.069734 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077026 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.082396 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.076591 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067600 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.084504 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.079465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190884
Printed all double excitations greater than 0.059695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3148 %
Double Excitation Contribution : 8.6852 %
||T1||/||T2|| : 3.2425
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 | | 0.387511 |
| 1 1 | 2 2 | 46 | | 0.488770 |
| 1 1 | 3 2 | 47 | | 0.691677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.091861 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.062337 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060248 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.086175 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083367 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.092291 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.084755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191118
Printed all double excitations greater than 0.058941
--------------------------
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 0.1075345161 2.9261630340
2 0.1999181520 5.4400496437
3 0.2184965830 5.9455944691
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.945735672520510
@@ 1 2 -7.853352036675733
@@ 1 3 -7.834773605621564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6109 %
Double Excitation Contribution (+/-): 0.0075 % / 1.3816 %
||T1||/||T2|| : 8.4255
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 | | 0.831515 |
| 1 1 | 2 2 | 46 | | -0.363053 |
| 1 1 | 3 2 | 47 | | -0.265353 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034422 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038641 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040185 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044697 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027129 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026639 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1739 %
Double Excitation Contribution (+/-): 0.0021 % / 1.8241 %
||T1||/||T2|| : 7.3322
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 | | -0.450067 |
| 1 1 | 3 2 | 47 | | 0.778959 |
| 1 1 | 4 2 | 48 | | 0.230522 |
| 1 1 | 7 2 | 51 | | -0.239464 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.052164 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.044544 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030505 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031412 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030759 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033517 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.041546 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | 0.027236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7808 %
Double Excitation Contribution (+/-): 0.0031 % / 2.2160 %
||T1||/||T2|| : 6.6379
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 | | 0.509657 |
| 1 1 | 2 2 | 46 | | 0.634892 |
| 1 1 | 3 2 | 47 | | 0.243433 |
| 1 1 | 4 2 | 48 | | 0.337561 |
| 1 1 | 6 2 | 50 | | 0.293717 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.051079 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.049314 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.049222 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.037047 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036518 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.032898 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034880 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.036683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029794
*******************************************************************************
--------------------------
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 0.1589193840 4.3244164175
2 0.2385019863 6.4899691836
3 0.2844250237 7.7395985986
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.894350804603451
@@ 2 2 -7.814768202357629
@@ 2 3 -7.768845164950413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4112 %
Double Excitation Contribution : 10.5888 %
||T1||/||T2|| : 2.9059
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 | | 0.754449 |
| 2 1 | 2 2 | 26 | | 0.514225 |
| 2 1 | 3 2 | 27 | | -0.202692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.100324 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097177 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092004 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089531 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091507 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066237 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073540 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066509 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189115
Printed all double excitations greater than 0.065081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4624 %
Double Excitation Contribution : 9.5376 %
||T1||/||T2|| : 3.0798
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 | | -0.565084 |
| 2 1 | 2 2 | 26 | | 0.722616 |
| 2 1 | 4 2 | 28 | | -0.232523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067795 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074575 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072576 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074332 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093303 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087824 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.086968 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.081940 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085803 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.190223
Printed all double excitations greater than 0.061766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4349 %
Double Excitation Contribution : 9.5651 %
||T1||/||T2|| : 3.0748
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 | | 0.917518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.107571 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118114 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104082 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.121956 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115206 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064585 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190195
Printed all double excitations greater than 0.061855
*******************************************************************************
--------------------------
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 0.1476282240 4.0171683226
2 0.2352046331 6.4002436381
3 0.2703022472 7.3552983010
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.905641964675180
@@ 2 2 -7.818065555585533
@@ 2 3 -7.782967941457547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9656 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0282 %
||T1||/||T2|| : 6.9393
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 | | 0.727918 |
| 2 1 | 2 2 | 26 | | 0.557976 |
| 2 1 | 3 2 | 27 | | -0.312887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.042713 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042521 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038667 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039883 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041159 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029743 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031282 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.029981 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6361 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3599 %
||T1||/||T2|| : 6.4268
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 | | -0.655320 |
| 2 1 | 2 2 | 26 | | 0.663408 |
| 2 1 | 3 2 | 27 | | -0.203320 |
| 2 1 | 4 2 | 28 | | -0.230573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041274 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042626 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036862 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042303 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044358 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.040592 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040503 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036056 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036602 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8315 %
Double Excitation Contribution (+/-): 0.0031 % / 2.1654 %
||T1||/||T2|| : 6.7168
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 | | 0.350539 |
| 2 1 | 3 2 | 27 | | 0.890742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.054646 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049766 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043495 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.042837 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048816 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029451
*******************************************************************************
--------------------------
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 0.1589193840 4.3244164175
2 0.2385019863 6.4899691836
3 0.2844250237 7.7395985986
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.894350804603449
@@ 3 2 -7.814768202357632
@@ 3 3 -7.768845164950401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4112 %
Double Excitation Contribution : 10.5888 %
||T1||/||T2|| : 2.9059
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 | | 0.754449 |
| 3 1 | 2 2 | 26 | | 0.514225 |
| 3 1 | 3 2 | 27 | | -0.202692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.100324 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097177 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092004 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089531 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091507 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066237 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073540 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.066509 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.189115
Printed all double excitations greater than 0.065081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4624 %
Double Excitation Contribution : 9.5376 %
||T1||/||T2|| : 3.0798
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 | | -0.565084 |
| 3 1 | 2 2 | 26 | | 0.722616 |
| 3 1 | 4 2 | 28 | | -0.232523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067795 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074575 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072576 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074332 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.093303 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087824 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.086968 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.081940 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085803 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.190223
Printed all double excitations greater than 0.061766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4349 %
Double Excitation Contribution : 9.5651 %
||T1||/||T2|| : 3.0748
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 | | 0.917518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.107571 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118114 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104082 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.121956 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115206 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064585 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190195
Printed all double excitations greater than 0.061855
*******************************************************************************
--------------------------
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 0.1476282240 4.0171683226
2 0.2352046331 6.4002436381
3 0.2703022472 7.3552983010
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.905641964675179
@@ 3 2 -7.818065555585535
@@ 3 3 -7.782967941457538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9656 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0282 %
||T1||/||T2|| : 6.9393
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 | | 0.727918 |
| 3 1 | 2 2 | 26 | | 0.557976 |
| 3 1 | 3 2 | 27 | | -0.312887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.042713 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042521 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038667 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039883 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041159 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029743 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031282 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.029981 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.028527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6361 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3599 %
||T1||/||T2|| : 6.4268
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 | | -0.655320 |
| 3 1 | 2 2 | 26 | | 0.663408 |
| 3 1 | 3 2 | 27 | | -0.203320 |
| 3 1 | 4 2 | 28 | | -0.230573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041274 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042626 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036862 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042303 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044358 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.040592 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040503 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036056 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036602 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8315 %
Double Excitation Contribution (+/-): 0.0031 % / 2.1654 %
||T1||/||T2|| : 6.7168
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 | | 0.350539 |
| 3 1 | 3 2 | 27 | | 0.890742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.054646 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.049766 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043495 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.042837 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048816 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029451
*******************************************************************************
--------------------------
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 0.2830019807 7.7008756300
2 0.5308414833 14.4449315569
3 0.5531011798 15.0506487111
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.770268207904445
@@ 4 2 -7.522428705334898
@@ 4 3 -7.500169008821281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2962 %
Double Excitation Contribution : 9.7038 %
||T1||/||T2|| : 3.0505
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 | | 0.941401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.119094 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.117999 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109035 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.110733 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113531 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.067818 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065571 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.190049
Printed all double excitations greater than 0.062302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.1608 %
Double Excitation Contribution : 52.8392 %
||T1||/||T2|| : 0.9447
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 | | 0.357324 |
| 4 1 | 3 2 | 14 | | 0.574569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.211474 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.210983 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.203392 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.210983 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.192583 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.203322 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.203392 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.203322 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.170814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9073
Printed all single excitations greater than 0.137347
Printed all double excitations greater than 0.145381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0077 %
Double Excitation Contribution : 27.9923 %
||T1||/||T2|| : 1.6039
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 | | 0.842890 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.165452 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.140749 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.146469 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.140749 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.108130 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.146469 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.108130 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.107133 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.117943 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.109899 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.109754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.169715
Printed all double excitations greater than 0.105815
*******************************************************************************
--------------------------
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 0.2828370332 7.6963871790
2 0.5445223196 14.8172060493
3 0.5630541663 15.3214832513
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.770433155451496
@@ 4 2 -7.508747869052510
@@ 4 3 -7.490216022302739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5363 %
Double Excitation Contribution (+/-): 0.0028 % / 2.4609 %
||T1||/||T2|| : 6.2920
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 | | 0.977818 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061042 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060544 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055395 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.056970 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058535 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035479 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033766 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197521
Printed all double excitations greater than 0.031392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4359 %
Double Excitation Contribution (+/-): 0.0042 % / 2.5599 %
||T1||/||T2|| : 6.1644
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 | | 0.789749 |
| 4 1 | 3 2 | 14 | | 0.573738 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.049979 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047814 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.046472 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043549 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.044628 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.034886 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.035343 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032657 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.032379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5826 %
Double Excitation Contribution (+/-): 0.0035 % / 2.4139 %
||T1||/||T2|| : 6.3535
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 | | -0.577801 |
| 4 1 | 3 2 | 14 | | 0.796907 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036907 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036142 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034192 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.033401 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034625 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.047253 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046085 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042066 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042199 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.043096 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.031736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197568
Printed all double excitations greater than 0.031096
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 : -8.0532701886425215
Iter. 1: Coupled cluster CC3 energy : -8.0533647210159369
Iter. 2: Coupled cluster CC3 energy : -8.0533815471875609
Iter. 3: Coupled cluster CC3 energy : -8.0533912136112580
Iter. 4: Coupled cluster CC3 energy : -8.0533939917416717
Iter. 5: Coupled cluster CC3 energy : -8.0533939588233387
Iter. 6: Coupled cluster CC3 energy : -8.0533938104815874
Iter. 7: Coupled cluster CC3 energy : -8.0533938471358315
Iter. 8: Coupled cluster CC3 energy : -8.0533938780569834
Iter. 9: Coupled cluster CC3 energy : -8.0533938822066045
CC3 energy converged to within 0.10D-07 is -8.053393882207
Final 2-norm of the CC vector function: 3.33395011D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835484602
Total RSTAR energy: -8.0532701886
Total CC3 energy: -8.0533938822
+--------------------------------------------+
! 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= 0.227822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1219450573 3.3182938061
2 0.2124659807 5.7814934312
3 0.2277810191 6.1982368272
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.931448824928361
@@ 1 2 -7.840927901550679
@@ 1 3 -7.825612863078542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3148 %
Double Excitation Contribution : 10.6852 %
||T1||/||T2|| : 2.8911
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 | | 0.840050 |
| 1 1 | 2 2 | 46 | | -0.368058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.108527 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.091718 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124503 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105810 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097876 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095662 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070551 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.070238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189013
Printed all double excitations greater than 0.065377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0112 %
Double Excitation Contribution : 8.9888 %
||T1||/||T2|| : 3.1820
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 | | 0.207440 |
| 1 1 | 2 2 | 46 | | 0.661578 |
| 1 1 | 3 2 | 47 | | -0.608138 |
| 1 1 | 6 2 | 50 | | 0.213551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.074241 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.099331 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070229 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077419 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.082603 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.076771 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067677 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.084547 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.079440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190800
Printed all double excitations greater than 0.059963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2087 %
Double Excitation Contribution : 8.7913 %
||T1||/||T2|| : 3.2210
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 | | 0.388400 |
| 1 1 | 2 2 | 46 | | 0.486048 |
| 1 1 | 3 2 | 47 | | 0.692349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.092689 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.062617 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060437 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.086841 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083952 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.092962 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.084992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191006
Printed all double excitations greater than 0.059300
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= 0.227781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121945 3.318294
2 0.212466 5.781493
3 0.227781 6.198237
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 -7.825612862227396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3148 %
Double Excitation Contribution : 10.6852 %
||T1||/||T2|| : 2.8911
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 | | 0.840050 |
| 1 1 | 2 2 | 46 | | -0.368058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.108527 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.091718 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124503 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105810 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097876 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095662 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070551 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.070238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189013
Printed all double excitations greater than 0.065377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0112 %
Double Excitation Contribution : 8.9888 %
||T1||/||T2|| : 3.1820
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 | | 0.207440 |
| 1 1 | 2 2 | 46 | | 0.661578 |
| 1 1 | 3 2 | 47 | | -0.608138 |
| 1 1 | 6 2 | 50 | | 0.213551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.074241 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.099331 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070229 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077419 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.082603 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.076771 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067677 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.084547 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.079440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190800
Printed all double excitations greater than 0.059963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2087 %
Double Excitation Contribution : 8.7913 %
||T1||/||T2|| : 3.2210
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 | | 0.388400 |
| 1 1 | 2 2 | 46 | | 0.486048 |
| 1 1 | 3 2 | 47 | | 0.692349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.092689 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.062617 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060437 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.086841 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083952 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.092962 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.084992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191006
Printed all double excitations greater than 0.059300
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= 0.212466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121946 3.318321
2 0.212466 5.781499
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.840927708938890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3148 %
Double Excitation Contribution : 10.6852 %
||T1||/||T2|| : 2.8911
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 | | 0.840050 |
| 1 1 | 2 2 | 46 | | -0.368057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.108527 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.091718 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124503 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105810 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097876 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095662 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070551 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.070239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189013
Printed all double excitations greater than 0.065377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0112 %
Double Excitation Contribution : 8.9888 %
||T1||/||T2|| : 3.1820
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 | | 0.207438 |
| 1 1 | 2 2 | 46 | | 0.661579 |
| 1 1 | 3 2 | 47 | | -0.608138 |
| 1 1 | 6 2 | 50 | | 0.213551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.074241 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.099331 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070229 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.077419 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.082603 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.076771 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.067676 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.084547 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.079440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.190800
Printed all double excitations greater than 0.059963
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121952 3.318478
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.931442043897109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3148 %
Double Excitation Contribution : 10.6852 %
||T1||/||T2|| : 2.8911
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 | | 0.840050 |
| 1 1 | 2 2 | 46 | | -0.368057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.108527 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.091718 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124503 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.105810 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097876 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.095662 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070551 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.070239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189013
Printed all double excitations greater than 0.065377
--------------------------
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= 0.218497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1075009602 2.9252499304
2 0.1999563204 5.4410882606
3 0.2185069860 5.9458775489
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.945892922026340
@@ 1 2 -7.853437561771477
@@ 1 3 -7.834886896195754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5884 %
Double Excitation Contribution (+/-): 0.0078 % / 1.4037 %
||T1||/||T2|| : 8.3572
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 | | 0.831364 |
| 1 1 | 2 2 | 46 | | -0.363450 |
| 1 1 | 3 2 | 47 | | -0.265110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034689 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039012 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040377 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044955 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027375 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026761 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1498 %
Double Excitation Contribution (+/-): 0.0022 % / 1.8480 %
||T1||/||T2|| : 7.2835
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 | | -0.450574 |
| 1 1 | 3 2 | 47 | | 0.778659 |
| 1 1 | 4 2 | 48 | | 0.230726 |
| 1 1 | 7 2 | 51 | | -0.239272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.052564 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045091 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030800 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031683 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030952 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033628 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.041511 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | 0.027290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7540 %
Double Excitation Contribution (+/-): 0.0033 % / 2.2427 %
||T1||/||T2|| : 6.5973
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 | | 0.509858 |
| 1 1 | 2 2 | 46 | | 0.634688 |
| 1 1 | 3 2 | 47 | | 0.243453 |
| 1 1 | 4 2 | 48 | | 0.337258 |
| 1 1 | 6 2 | 50 | | 0.293762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.051716 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.049638 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.049517 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.037221 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036557 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.033069 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.035039 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.036786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029973
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= 0.218507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107501 2.925250
2 0.199956 5.441088
3 0.218507 5.945878
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 -7.834886896007491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5884 %
Double Excitation Contribution (+/-): 0.0078 % / 1.4037 %
||T1||/||T2|| : 8.3572
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 | | 0.831364 |
| 1 1 | 2 2 | 46 | | -0.363450 |
| 1 1 | 3 2 | 47 | | -0.265110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034689 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039012 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040377 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044955 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027375 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026761 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1498 %
Double Excitation Contribution (+/-): 0.0022 % / 1.8480 %
||T1||/||T2|| : 7.2835
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 | | -0.450574 |
| 1 1 | 3 2 | 47 | | 0.778659 |
| 1 1 | 4 2 | 48 | | 0.230726 |
| 1 1 | 7 2 | 51 | | -0.239272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.052564 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045091 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030800 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031683 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030952 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033628 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.041511 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | 0.027290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7540 %
Double Excitation Contribution (+/-): 0.0033 % / 2.2427 %
||T1||/||T2|| : 6.5973
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 | | 0.509858 |
| 1 1 | 2 2 | 46 | | 0.634688 |
| 1 1 | 3 2 | 47 | | 0.243453 |
| 1 1 | 4 2 | 48 | | 0.337258 |
| 1 1 | 6 2 | 50 | | 0.293762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.051716 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.049638 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.049517 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.037221 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.036557 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.033069 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.035039 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.036786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029973
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= 0.199956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107501 2.925243
2 0.199956 5.441079
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 -7.853437883774755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5884 %
Double Excitation Contribution (+/-): 0.0078 % / 1.4037 %
||T1||/||T2|| : 8.3572
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 | | 0.831365 |
| 1 1 | 2 2 | 46 | | -0.363450 |
| 1 1 | 3 2 | 47 | | -0.265109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034689 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039012 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040377 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044955 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027375 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026761 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1498 %
Double Excitation Contribution (+/-): 0.0022 % / 1.8480 %
||T1||/||T2|| : 7.2835
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 | | -0.450574 |
| 1 1 | 3 2 | 47 | | 0.778659 |
| 1 1 | 4 2 | 48 | | 0.230726 |
| 1 1 | 7 2 | 51 | | -0.239272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.052564 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.045091 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.030800 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.031683 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030952 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033628 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.041511 |
| 1 1 1 1 | 15 3 2 2 | 59 47 | (-) 1758 | 0.027290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027204
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107499 2.925207
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.945894489141781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5884 %
Double Excitation Contribution (+/-): 0.0078 % / 1.4037 %
||T1||/||T2|| : 8.3572
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 | | 0.831365 |
| 1 1 | 2 2 | 46 | | -0.363450 |
| 1 1 | 3 2 | 47 | | -0.265109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.034689 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.039012 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040377 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.044955 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.027375 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026761 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.034302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023762
*******************************************************************************
--------------------------
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= 0.284425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1587871553 4.3208182902
2 0.2384448583 6.4884146512
3 0.2844390071 7.7399791065
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.894606726915247
@@ 2 2 -7.814949023941013
@@ 2 3 -7.768954875107467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2618 %
Double Excitation Contribution : 10.7382 %
||T1||/||T2|| : 2.8832
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 | | 0.753037 |
| 2 1 | 2 2 | 26 | | 0.514684 |
| 2 1 | 3 2 | 27 | | -0.202520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101254 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097661 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092403 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089800 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091530 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066404 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074552 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067169 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.188957
Printed all double excitations greater than 0.065538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3430 %
Double Excitation Contribution : 9.6570 %
||T1||/||T2|| : 3.0586
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 | | -0.566047 |
| 2 1 | 2 2 | 26 | | 0.720969 |
| 2 1 | 4 2 | 28 | | -0.232897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068435 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075005 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072904 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074537 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094261 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088317 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087422 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082203 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085828 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190098
Printed all double excitations greater than 0.062151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3424 %
Double Excitation Contribution : 9.6576 %
||T1||/||T2|| : 3.0585
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 | | 0.917105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.108598 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118717 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104524 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122377 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115355 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064743 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062153
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= 0.284439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158787 4.320818
2 0.238445 6.488415
3 0.284439 7.739979
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 -7.768954875353659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2618 %
Double Excitation Contribution : 10.7382 %
||T1||/||T2|| : 2.8832
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 | | 0.753037 |
| 2 1 | 2 2 | 26 | | 0.514684 |
| 2 1 | 3 2 | 27 | | -0.202520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101254 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097661 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092403 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089800 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091530 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066404 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074552 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067169 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.188957
Printed all double excitations greater than 0.065538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3430 %
Double Excitation Contribution : 9.6570 %
||T1||/||T2|| : 3.0586
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 | | -0.566047 |
| 2 1 | 2 2 | 26 | | 0.720969 |
| 2 1 | 4 2 | 28 | | -0.232897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068435 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075005 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072904 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074537 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094261 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088317 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087422 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082203 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085828 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190098
Printed all double excitations greater than 0.062151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3424 %
Double Excitation Contribution : 9.6576 %
||T1||/||T2|| : 3.0585
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 | | 0.917105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.108598 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118717 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104524 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122377 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115355 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064743 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062153
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= 0.238445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158789 4.320876
2 0.238446 6.488453
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.814947604365129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2619 %
Double Excitation Contribution : 10.7381 %
||T1||/||T2|| : 2.8832
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 | | 0.753045 |
| 2 1 | 2 2 | 26 | | 0.514674 |
| 2 1 | 3 2 | 27 | | -0.202519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101255 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097662 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092404 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089801 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091531 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066405 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074551 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067168 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.188957
Printed all double excitations greater than 0.065538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3430 %
Double Excitation Contribution : 9.6570 %
||T1||/||T2|| : 3.0586
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 | | -0.566037 |
| 2 1 | 2 2 | 26 | | 0.720976 |
| 2 1 | 4 2 | 28 | | -0.232898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068434 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075003 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072903 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074536 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094262 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088318 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087423 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082204 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085829 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190098
Printed all double excitations greater than 0.062152
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158793 4.320974
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.894601014206806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2619 %
Double Excitation Contribution : 10.7381 %
||T1||/||T2|| : 2.8832
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 | | 0.753045 |
| 2 1 | 2 2 | 26 | | 0.514674 |
| 2 1 | 3 2 | 27 | | -0.202519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101255 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097662 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092404 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089801 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091531 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066405 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074551 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067168 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.188957
Printed all double excitations greater than 0.065538
*******************************************************************************
--------------------------
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= 0.270302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475857882 4.0160135867
2 0.2351975557 6.4000510526
3 0.2703138012 7.3556127007
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.905808094003476
@@ 2 2 -7.818196326535816
@@ 2 3 -7.783080081044116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0594 %
||T1||/||T2|| : 6.8850
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 | | 0.727429 |
| 2 1 | 2 2 | 26 | | 0.558344 |
| 2 1 | 3 2 | 27 | | -0.312608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041234 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6060 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3898 %
||T1||/||T2|| : 6.3853
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 | | -0.655776 |
| 2 1 | 2 2 | 26 | | 0.662981 |
| 2 1 | 3 2 | 27 | | -0.202295 |
| 2 1 | 4 2 | 28 | | -0.230859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040804 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8040 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1927 %
||T1||/||T2|| : 6.6736
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 | | 0.349206 |
| 2 1 | 3 2 | 27 | | 0.891084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.055191 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050052 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043685 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043022 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048892 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029638
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= 0.270314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147586 4.016014
2 0.235198 6.400051
3 0.270314 7.355613
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 -7.783080080823845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0594 %
||T1||/||T2|| : 6.8850
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 | | 0.727429 |
| 2 1 | 2 2 | 26 | | 0.558344 |
| 2 1 | 3 2 | 27 | | -0.312608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041234 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6060 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3898 %
||T1||/||T2|| : 6.3853
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 | | -0.655776 |
| 2 1 | 2 2 | 26 | | 0.662981 |
| 2 1 | 3 2 | 27 | | -0.202295 |
| 2 1 | 4 2 | 28 | | -0.230859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040804 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8040 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1927 %
||T1||/||T2|| : 6.6736
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 | | 0.349206 |
| 2 1 | 3 2 | 27 | | 0.891084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.055191 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050052 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043685 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043022 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048892 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029638
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= 0.235198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147585 4.016002
2 0.235197 6.400035
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 -7.818196926765530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0594 %
||T1||/||T2|| : 6.8850
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 | | 0.727431 |
| 2 1 | 2 2 | 26 | | 0.558342 |
| 2 1 | 3 2 | 27 | | -0.312608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041235 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6060 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3898 %
||T1||/||T2|| : 6.3853
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 | | -0.655774 |
| 2 1 | 2 2 | 26 | | 0.662983 |
| 2 1 | 3 2 | 27 | | -0.202296 |
| 2 1 | 4 2 | 28 | | -0.230860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040805 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030945
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147584 4.015974
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 -7.905809544689138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0594 %
||T1||/||T2|| : 6.8850
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 | | 0.727431 |
| 2 1 | 2 2 | 26 | | 0.558342 |
| 2 1 | 3 2 | 27 | | -0.312608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041235 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
*******************************************************************************
--------------------------
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= 0.284425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1587871553 4.3208182902
2 0.2384448583 6.4884146512
3 0.2844390071 7.7399791065
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.894606726915248
@@ 3 2 -7.814949023941013
@@ 3 3 -7.768954875107482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2618 %
Double Excitation Contribution : 10.7382 %
||T1||/||T2|| : 2.8832
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 | | 0.753037 |
| 3 1 | 2 2 | 26 | | 0.514684 |
| 3 1 | 3 2 | 27 | | -0.202520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101254 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097661 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092403 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089800 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091530 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066404 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074552 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067169 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.188957
Printed all double excitations greater than 0.065538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3430 %
Double Excitation Contribution : 9.6570 %
||T1||/||T2|| : 3.0586
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 | | -0.566047 |
| 3 1 | 2 2 | 26 | | 0.720969 |
| 3 1 | 4 2 | 28 | | -0.232897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068435 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075005 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072904 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074537 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094261 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088317 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087422 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082203 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085828 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190098
Printed all double excitations greater than 0.062151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3424 %
Double Excitation Contribution : 9.6576 %
||T1||/||T2|| : 3.0585
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 | | 0.917105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.108598 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118717 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104524 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122377 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115355 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064743 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062153
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= 0.284439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158787 4.320818
2 0.238445 6.488415
3 0.284439 7.739979
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 -7.768954875353673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2618 %
Double Excitation Contribution : 10.7382 %
||T1||/||T2|| : 2.8832
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 | | 0.753037 |
| 3 1 | 2 2 | 26 | | 0.514684 |
| 3 1 | 3 2 | 27 | | -0.202520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101254 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097661 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092403 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089800 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091530 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066404 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074552 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067169 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.188957
Printed all double excitations greater than 0.065538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3430 %
Double Excitation Contribution : 9.6570 %
||T1||/||T2|| : 3.0586
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 | | -0.566047 |
| 3 1 | 2 2 | 26 | | 0.720969 |
| 3 1 | 4 2 | 28 | | -0.232897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068435 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075005 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072904 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074537 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094261 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088317 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087422 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082203 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085828 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190098
Printed all double excitations greater than 0.062151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3424 %
Double Excitation Contribution : 9.6576 %
||T1||/||T2|| : 3.0585
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 | | 0.917105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.108598 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118717 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104524 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122377 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.115355 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.064743 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.080755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190097
Printed all double excitations greater than 0.062153
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= 0.238445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158789 4.320876
2 0.238446 6.488453
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.814947604365130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2619 %
Double Excitation Contribution : 10.7381 %
||T1||/||T2|| : 2.8832
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 | | 0.753045 |
| 3 1 | 2 2 | 26 | | 0.514674 |
| 3 1 | 3 2 | 27 | | -0.202519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101255 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097662 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092404 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089801 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091531 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066405 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074551 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067168 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.188957
Printed all double excitations greater than 0.065538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3430 %
Double Excitation Contribution : 9.6570 %
||T1||/||T2|| : 3.0586
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 | | -0.566037 |
| 3 1 | 2 2 | 26 | | 0.720976 |
| 3 1 | 4 2 | 28 | | -0.232898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068434 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075003 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.072903 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.074536 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.094262 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088318 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.087423 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082204 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.085829 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.063782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.190098
Printed all double excitations greater than 0.062152
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158793 4.320974
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.894601014206805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2619 %
Double Excitation Contribution : 10.7381 %
||T1||/||T2|| : 2.8832
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 | | 0.753045 |
| 3 1 | 2 2 | 26 | | 0.514674 |
| 3 1 | 3 2 | 27 | | -0.202519 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.101255 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097662 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.092404 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.089801 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.091531 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.066405 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.074551 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067168 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.070798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.188957
Printed all double excitations greater than 0.065538
*******************************************************************************
--------------------------
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= 0.270302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1475857882 4.0160135867
2 0.2351975557 6.4000510526
3 0.2703138012 7.3556127007
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.905808094003475
@@ 3 2 -7.818196326535817
@@ 3 3 -7.783080081044127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0594 %
||T1||/||T2|| : 6.8850
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 | | 0.727429 |
| 3 1 | 2 2 | 26 | | 0.558344 |
| 3 1 | 3 2 | 27 | | -0.312608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041234 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6060 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3898 %
||T1||/||T2|| : 6.3853
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 | | -0.655776 |
| 3 1 | 2 2 | 26 | | 0.662981 |
| 3 1 | 3 2 | 27 | | -0.202295 |
| 3 1 | 4 2 | 28 | | -0.230859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040804 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8040 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1927 %
||T1||/||T2|| : 6.6736
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 | | 0.349206 |
| 3 1 | 3 2 | 27 | | 0.891084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.055191 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050052 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043685 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043022 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048892 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029638
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= 0.270314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147586 4.016014
2 0.235198 6.400051
3 0.270314 7.355613
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 -7.783080080823856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0594 %
||T1||/||T2|| : 6.8850
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 | | 0.727429 |
| 3 1 | 2 2 | 26 | | 0.558344 |
| 3 1 | 3 2 | 27 | | -0.312608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041234 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6060 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3898 %
||T1||/||T2|| : 6.3853
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 | | -0.655776 |
| 3 1 | 2 2 | 26 | | 0.662981 |
| 3 1 | 3 2 | 27 | | -0.202295 |
| 3 1 | 4 2 | 28 | | -0.230859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040804 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8040 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1927 %
||T1||/||T2|| : 6.6736
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 | | 0.349206 |
| 3 1 | 3 2 | 27 | | 0.891084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.055191 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050052 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.043685 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043022 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.048892 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.030415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197792
Printed all double excitations greater than 0.029638
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= 0.235198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147585 4.016002
2 0.235197 6.400035
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 -7.818196926765531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0594 %
||T1||/||T2|| : 6.8850
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 | | 0.727431 |
| 3 1 | 2 2 | 26 | | 0.558342 |
| 3 1 | 3 2 | 27 | | -0.312608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041235 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6060 %
Double Excitation Contribution (+/-): 0.0041 % / 2.3898 %
||T1||/||T2|| : 6.3853
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 | | -0.655774 |
| 3 1 | 2 2 | 26 | | 0.662983 |
| 3 1 | 3 2 | 27 | | -0.202296 |
| 3 1 | 4 2 | 28 | | -0.230860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041652 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.042838 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037001 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.042463 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.044428 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.041061 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.040805 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.036306 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.036806 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.037132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030945
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147584 4.015974
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 -7.905809544689137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.0066 % / 2.0594 %
||T1||/||T2|| : 6.8850
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 | | 0.727431 |
| 3 1 | 2 2 | 26 | | 0.558342 |
| 3 1 | 3 2 | 27 | | -0.312608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.043175 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042797 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.038892 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040057 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041235 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.029842 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.031734 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030293 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
*******************************************************************************
--------------------------
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= 0.553101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2830045851 7.7009464981
2 0.5290944220 14.3973916001
3 0.5524385688 15.0326181468
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.770389297114448
@@ 4 2 -7.524299460216620
@@ 4 3 -7.500955313452803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1921 %
Double Excitation Contribution : 9.8079 %
||T1||/||T2|| : 3.0325
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 | | 0.940840 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.120234 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118640 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109503 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111149 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113661 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.068517 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065736 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.4408 %
Double Excitation Contribution : 57.5592 %
||T1||/||T2|| : 0.8587
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 | | 0.327907 |
| 4 1 | 3 2 | 14 | | 0.551583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.225589 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.224512 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.213672 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.224512 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203249 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.212172 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.213672 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.212172 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.174960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9037
Printed all single excitations greater than 0.130293
Printed all double excitations greater than 0.151736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3630 %
Double Excitation Contribution : 27.6370 %
||T1||/||T2|| : 1.6181
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 | | 0.846166 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.166946 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141181 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.144077 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141181 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.144077 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.119685 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.111055 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.110848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.170133
Printed all double excitations greater than 0.105142
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= 0.552439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283005 7.700947
2 0.529095 14.397399
3 0.552439 15.032621
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.500955207200832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1921 %
Double Excitation Contribution : 9.8079 %
||T1||/||T2|| : 3.0325
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 | | 0.940840 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.120234 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118640 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109503 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111149 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113661 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.068517 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065736 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.4412 %
Double Excitation Contribution : 57.5588 %
||T1||/||T2|| : 0.8587
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 | | 0.327912 |
| 4 1 | 3 2 | 14 | | 0.551583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.225588 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.224511 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.213671 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.224511 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203249 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.212172 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.213671 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.212172 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.174959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9037
Printed all single excitations greater than 0.130294
Printed all double excitations greater than 0.151735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3627 %
Double Excitation Contribution : 27.6373 %
||T1||/||T2|| : 1.6181
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 | | 0.846164 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.166947 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141182 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.144078 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141182 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.144078 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.119685 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.111055 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.110848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.170132
Printed all double excitations greater than 0.105142
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= 0.529095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283005 7.700961
2 0.529104 14.397658
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.524289667714316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1921 %
Double Excitation Contribution : 9.8079 %
||T1||/||T2|| : 3.0325
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 | | 0.940840 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.120234 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118640 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109503 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111149 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113661 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.068517 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065736 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189939
Printed all double excitations greater than 0.062635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.4412 %
Double Excitation Contribution : 57.5588 %
||T1||/||T2|| : 0.8587
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 | | 0.327912 |
| 4 1 | 3 2 | 14 | | 0.551584 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.225588 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.224511 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.213671 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.224511 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203249 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.212172 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.213671 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.212172 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.174959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9037
Printed all single excitations greater than 0.130294
Printed all double excitations greater than 0.151735
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283010 7.701098
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.770383741051091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1972 %
Double Excitation Contribution : 9.8028 %
||T1||/||T2|| : 3.0333
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 | | 0.940867 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.120169 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118601 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.109480 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111123 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.113652 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.068494 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065733 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.080546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.189944
Printed all double excitations greater than 0.062619
*******************************************************************************
--------------------------
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= 0.563054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2828603472 7.6970215859
2 0.5444888513 14.8162953318
3 0.5630484824 15.3213285839
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.770533534988481
@@ 4 2 -7.508905030867477
@@ 4 3 -7.490345399790376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5065 %
Double Excitation Contribution (+/-): 0.0030 % / 2.4905 %
||T1||/||T2|| : 6.2533
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 | | 0.977666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061700 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060928 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055696 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057214 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058639 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035861 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033871 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3951 %
Double Excitation Contribution (+/-): 0.0045 % / 2.6005 %
||T1||/||T2|| : 6.1146
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 | | 0.791097 |
| 4 1 | 3 2 | 14 | | 0.571486 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.050630 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.048247 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.046861 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043852 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.044827 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035114 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.035636 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032755 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.032461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5490 %
Double Excitation Contribution (+/-): 0.0037 % / 2.4473 %
||T1||/||T2|| : 6.3087
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 | | -0.575269 |
| 4 1 | 3 2 | 14 | | 0.798529 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037166 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036252 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034280 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.033433 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034584 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.047754 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046420 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042331 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042452 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.043233 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.031904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.031311
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= 0.563048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282860 7.697022
2 0.544489 14.816295
3 0.563048 15.321329
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 -7.490345399903816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5065 %
Double Excitation Contribution (+/-): 0.0030 % / 2.4905 %
||T1||/||T2|| : 6.2533
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 | | 0.977666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061700 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060928 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055696 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057214 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058639 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035861 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033871 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3951 %
Double Excitation Contribution (+/-): 0.0045 % / 2.6005 %
||T1||/||T2|| : 6.1146
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 | | 0.791097 |
| 4 1 | 3 2 | 14 | | 0.571486 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.050630 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.048247 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.046861 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043852 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.044827 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035114 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.035636 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032755 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.032461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5490 %
Double Excitation Contribution (+/-): 0.0037 % / 2.4473 %
||T1||/||T2|| : 6.3087
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 | | -0.575269 |
| 4 1 | 3 2 | 14 | | 0.798529 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037166 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036252 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.034280 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.033433 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034584 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.047754 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046420 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.042331 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042452 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.043233 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.031904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.031311
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= 0.544489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282860 7.697009
2 0.544488 14.816286
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 -7.508905389899405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5065 %
Double Excitation Contribution (+/-): 0.0030 % / 2.4905 %
||T1||/||T2|| : 6.2533
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 | | 0.977666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061700 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060928 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055696 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057214 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058639 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035861 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033871 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3951 %
Double Excitation Contribution (+/-): 0.0045 % / 2.6005 %
||T1||/||T2|| : 6.1146
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 | | 0.791097 |
| 4 1 | 3 2 | 14 | | 0.571486 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.050630 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.048247 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.046861 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043852 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.044827 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035114 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.035636 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032755 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.032461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032280
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282854 7.696846
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.770539973344228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5065 %
Double Excitation Contribution (+/-): 0.0030 % / 2.4905 %
||T1||/||T2|| : 6.2533
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 | | 0.977666 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.061700 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060928 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.055696 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057214 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.058639 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.035861 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033871 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.041788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197491
Printed all double excitations greater than 0.031582
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9835484602
Total MP2 energy: -8.0409327978
Total CC2 energy: -8.0410944886
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1315321 | 3.57917 | 28867.962 | 95.27 |
| ^1A1 | 2 | 0.2193396 | 5.96853 | 48139.476 | 95.69 |
| ^1A1 | 3 | 0.2341508 | 6.37157 | 51390.165 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1112540 | 3.02737 | 24417.422 | 99.46 |
| ^3A1 | 2 | 0.2040847 | 5.55343 | 44791.419 | 99.24 |
| ^3A1 | 3 | 0.2232378 | 6.07461 | 48995.035 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1679540 | 4.57026 | 36861.651 | 94.83 |
| ^1B1 | 2 | 0.2452270 | 6.67297 | 53821.107 | 95.15 |
| ^1B1 | 3 | 0.2928481 | 7.96880 | 64272.738 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1547033 | 4.20969 | 33953.454 | 99.33 |
| ^3B1 | 2 | 0.2411826 | 6.56291 | 52933.458 | 98.89 |
| ^3B1 | 3 | 0.2769047 | 7.53496 | 60773.546 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1679540 | 4.57026 | 36861.651 | 94.83 |
| ^1B2 | 2 | 0.2452270 | 6.67297 | 53821.107 | 95.15 |
| ^1B2 | 3 | 0.2928481 | 7.96880 | 64272.738 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1547033 | 4.20969 | 33953.454 | 99.33 |
| ^3B2 | 2 | 0.2411826 | 6.56291 | 52933.458 | 98.89 |
| ^3B2 | 3 | 0.2769047 | 7.53496 | 60773.546 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2903641 | 7.90121 | 63727.560 | 95.14 |
| ^1A2 | 2 | 0.5525465 | 15.03555 | 121269.931 | 94.36 |
| ^1A2 | 3 | 0.5732801 | 15.59974 | 125820.431 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2915459 | 7.93337 | 63986.936 | 99.04 |
| ^3A2 | 2 | 0.5543550 | 15.08477 | 121666.869 | 99.08 |
| ^3A2 | 3 | 0.5718988 | 15.56216 | 125517.272 | 99.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9095623733
2 ^1A1 -7.8217548948
3 ^1A1 -7.8069436654
1 ^3A1 -7.9298405288
2 ^3A1 -7.8370097653
3 ^3A1 -7.8178566800
1 ^1B1 -7.8731404465
2 ^1B1 -7.7958674792
3 ^1B1 -7.7482463421
1 ^3B1 -7.8863911679
2 ^3B1 -7.7999119062
3 ^3B1 -7.7641898356
1 ^1B2 -7.8731404465
2 ^1B2 -7.7958674792
3 ^1B2 -7.7482463421
1 ^3B2 -7.8863911679
2 ^3B2 -7.7999119062
3 ^3B2 -7.7641898356
1 ^1A2 -7.7507303555
2 ^1A2 -7.4885480232
3 ^1A2 -7.4678144173
1 ^3A2 -7.7495485542
2 ^3A2 -7.4867394390
3 ^3A2 -7.4691957122
Total SCF energy: -7.9835484602
Total RSTAR energy: -8.0410944886
Total CCSD energy: -8.0532701886
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1222352 | 3.32619 | 26827.524 | 89.53 |
| ^1A1 | 2 | 0.2124554 | 5.78121 | 46628.571 | 91.09 |
| ^1A1 | 3 | 0.2278218 | 6.19935 | 50001.097 | 91.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1075345 | 2.92616 | 23601.098 | 98.61 |
| ^3A1 | 2 | 0.1999182 | 5.44005 | 43876.962 | 98.17 |
| ^3A1 | 3 | 0.2184966 | 5.94559 | 47954.457 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1589194 | 4.32442 | 34878.773 | 89.41 |
| ^1B1 | 2 | 0.2385020 | 6.48997 | 52345.135 | 90.46 |
| ^1B1 | 3 | 0.2844250 | 7.73960 | 62424.077 | 90.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1476282 | 4.01717 | 32400.650 | 97.97 |
| ^3B1 | 2 | 0.2352046 | 6.40024 | 51621.450 | 97.64 |
| ^3B1 | 3 | 0.2703022 | 7.35530 | 59324.486 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1589194 | 4.32442 | 34878.773 | 89.41 |
| ^1B2 | 2 | 0.2385020 | 6.48997 | 52345.135 | 90.46 |
| ^1B2 | 3 | 0.2844250 | 7.73960 | 62424.077 | 90.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1476282 | 4.01717 | 32400.650 | 97.97 |
| ^3B2 | 2 | 0.2352046 | 6.40024 | 51621.450 | 97.64 |
| ^3B2 | 3 | 0.2703022 | 7.35530 | 59324.486 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2830020 | 7.70088 | 62111.755 | 90.30 |
| ^1A2 | 2 | 0.5308415 | 14.44493 | 116506.238 | 47.16 |
| ^1A2 | 3 | 0.5531012 | 15.05065 | 121391.676 | 72.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2828370 | 7.69639 | 62075.553 | 97.54 |
| ^3A2 | 2 | 0.5445223 | 14.81721 | 119508.834 | 97.44 |
| ^3A2 | 3 | 0.5630542 | 15.32148 | 123576.104 | 97.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9310349951
2 ^1A1 -7.8408147856
3 ^1A1 -7.8254484256
1 ^3A1 -7.9457356725
2 ^3A1 -7.8533520367
3 ^3A1 -7.8347736056
1 ^1B1 -7.8943508046
2 ^1B1 -7.8147682024
3 ^1B1 -7.7688451650
1 ^3B1 -7.9056419647
2 ^3B1 -7.8180655556
3 ^3B1 -7.7829679415
1 ^1B2 -7.8943508046
2 ^1B2 -7.8147682024
3 ^1B2 -7.7688451650
1 ^3B2 -7.9056419647
2 ^3B2 -7.8180655556
3 ^3B2 -7.7829679415
1 ^1A2 -7.7702682079
2 ^1A2 -7.5224287053
3 ^1A2 -7.5001690088
1 ^3A2 -7.7704331555
2 ^3A2 -7.5087478691
3 ^3A2 -7.4902160223
Total SCF energy: -7.9835484602
Total RSTAR energy: -8.0532701886
Total CC3 energy: -8.0533938822
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1219518 | 3.31848 | 26765.335 | 89.31 |
| ^1A1 | 2 | 0.2124662 | 5.78150 | 46630.935 | 91.01 |
| ^1A1 | 3 | 0.2277810 | 6.19824 | 49992.155 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1074994 | 2.92521 | 23593.389 | 98.59 |
| ^3A1 | 2 | 0.1999560 | 5.44108 | 43885.269 | 98.15 |
| ^3A1 | 3 | 0.2185070 | 5.94588 | 47956.740 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1587929 | 4.32097 | 34851.006 | 89.26 |
| ^1B1 | 2 | 0.2384463 | 6.48845 | 52332.908 | 90.34 |
| ^1B1 | 3 | 0.2844390 | 7.73998 | 62427.146 | 90.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1475843 | 4.01597 | 32391.018 | 97.93 |
| ^3B1 | 2 | 0.2351970 | 6.40003 | 51619.765 | 97.61 |
| ^3B1 | 3 | 0.2703138 | 7.35561 | 59327.021 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1587929 | 4.32097 | 34851.006 | 89.26 |
| ^1B2 | 2 | 0.2384463 | 6.48845 | 52332.908 | 90.34 |
| ^1B2 | 3 | 0.2844390 | 7.73998 | 62427.146 | 90.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1475843 | 4.01597 | 32391.018 | 97.93 |
| ^3B2 | 2 | 0.2351970 | 6.40003 | 51619.765 | 97.61 |
| ^3B2 | 3 | 0.2703138 | 7.35561 | 59327.021 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2830101 | 7.70110 | 62113.546 | 90.20 |
| ^1A2 | 2 | 0.5291042 | 14.39766 | 116124.951 | 42.44 |
| ^1A2 | 3 | 0.5524387 | 15.03262 | 121246.273 | 72.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2828539 | 7.69685 | 62079.257 | 97.51 |
| ^3A2 | 2 | 0.5444885 | 14.81629 | 119501.410 | 97.40 |
| ^3A2 | 3 | 0.5630485 | 15.32133 | 123574.857 | 97.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9314420439
2 ^1A1 -7.8409277089
3 ^1A1 -7.8256128622
1 ^3A1 -7.9458944891
2 ^3A1 -7.8534378838
3 ^3A1 -7.8348868960
1 ^1B1 -7.8946010142
2 ^1B1 -7.8149476044
3 ^1B1 -7.7689548754
1 ^3B1 -7.9058095447
2 ^3B1 -7.8181969268
3 ^3B1 -7.7830800808
1 ^1B2 -7.8946010142
2 ^1B2 -7.8149476044
3 ^1B2 -7.7689548754
1 ^3B2 -7.9058095447
2 ^3B2 -7.8181969268
3 ^3B2 -7.7830800808
1 ^1A2 -7.7703837411
2 ^1A2 -7.5242896677
3 ^1A2 -7.5009552072
1 ^3A2 -7.7705399733
2 ^3A2 -7.5089053899
3 ^3A2 -7.4903453999
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2177.207 556.922
Date and time (Linux) : Sat Jan 18 07:52:17 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 36 minutes 20 seconds
Total wall time used in DALTON: 9 minutes 18 seconds
Date and time (Linux) : Sat Jan 18 07:52:17 2020
Host name : nazare094.cluster
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