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BSE-PES/Data/diatomics/LIH/QZ-FC/lih_lih-26.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 07:26:54 2020
Host name : nazare108
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.32657035 Isotope 1
1 : 0.00000000 0.00000000 2.27342965 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 -0.3265703536
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.668178 0.000000 1.000000 0.000000
IC 1.668178 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 302952.78 MHz ( 10.105417 cm-1)
@ Nuclear repulsion energy : 1.153846153846 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 1.29371859 3.28830444 10.96860295
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.40 seconds
Total CPU time used in HERMIT: 2.70 seconds
Total wall time used in HERMIT: 0.70 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
-2.490144 -0.580400 -0.166641 -0.066814
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.87 seconds
WALL time used in FORMSUP is 0.30 seconds
@ 1 -7.93973896516 7.30D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.955049
@ MULPOP Li 0.60; H -0.60;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97594037720 1.47D-01 -3.62D-02 2 0 0 0
Virial theorem: -V/T = 1.981120
@ MULPOP Li 0.33; H -0.33;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.97866436040 2.45D-02 -2.72D-03 2 0 0 0
Virial theorem: -V/T = 1.985327
@ MULPOP Li 0.24; H -0.24;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.97879327351 4.13D-03 -1.29D-04 2 0 0 0
Virial theorem: -V/T = 1.985703
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 5 -7.97879966909 8.83D-04 -6.40D-06 2 0 0 0
Virial theorem: -V/T = 1.985684
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 6 -7.97880006660 2.03D-04 -3.98D-07 2 0 0 0
Virial theorem: -V/T = 1.985690
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 7 -7.97880009256 3.71D-05 -2.60D-08 2 0 0 0
Virial theorem: -V/T = 1.985695
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 8 -7.97880009329 2.71D-06 -7.30D-10 2 0 0 0
Virial theorem: -V/T = 1.985697
@ MULPOP Li 0.22; H -0.22;
-----------------------------------------------------------------------------
@ 9 -7.97880009330 3.33D-07 -2.33D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.978800093295 3.33D-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 -2.42740083 -0.31291263 -0.00161545 0.05208820 0.05778154
0.14573144 0.16925996 0.17924856 0.21138462 0.35050057
0.39102596 0.42551426 0.45998006 0.50974097 0.52582900
0.67828559 0.79107915 0.82899076 0.96918676 0.99838043
1.19330921 1.23550562
2 B1 0.03048894 0.10234668 0.17636302 0.28360119 0.45866853
0.49110135 0.49137909 0.66120085 0.99130599 1.04762007
1.24812929 1.28007611 1.35230823 1.46542621 1.52403329
1.97764327 2.44120009 3.28689473 4.34993673 5.02876886
3 B2 0.03048894 0.10234668 0.17636302 0.28360119 0.45866853
0.49110135 0.49137909 0.66120085 0.99130599 1.04762007
1.24812929 1.28007611 1.35230823 1.46542621 1.52403329
1.97764327 2.44120009 3.28689473 4.34993673 5.02876886
4 A2 0.16925996 0.45998006 0.50974097 0.99838043 1.23550562
1.24612651 1.35875108 1.97984110 2.73739313 6.35425861
8.65491334
E(LUMO) : -0.00161545 au (symmetry 1)
- E(HOMO) : -0.31291263 au (symmetry 1)
------------------------------------------
gap : 0.31129718 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.380 0.427
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.978800093295
@ Nuclear repulsion: 1.153846153846
@ Electronic energy: -9.132646247142
@ Final gradient norm: 0.000000332694
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
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 1.0021 -0.0103 0.0029 -0.0606 -0.0067 0.0504 -0.0000
2 Li :s 0.0107 0.2103 0.0790 -0.0345 0.0880 0.1082 -0.0000
3 Li :s 0.0070 0.0975 9.9329 -27.5963 -24.7582 30.1184 -0.0000
4 Li :s -0.0105 0.3848 -17.1438 50.5945 41.5159 -52.4575 0.0000
5 Li :s 0.0005 0.0180 2.4797 -5.5031 -3.8767 3.7489 -0.0000
6 Li :pz -0.0218 0.0843 -0.0360 -0.0081 -0.0343 0.0099 -0.0000
7 Li :pz -0.0008 0.1797 0.2188 0.8801 -1.6287 -0.6375 0.0000
8 Li :pz -0.0001 0.0603 0.0611 0.7144 -1.8525 -0.9284 0.0000
9 Li :pz -0.0001 0.0040 -0.5293 -0.9275 1.3725 0.5671 -0.0000
10 Li :dxx -0.0002 -0.0040 -0.0316 0.0220 0.0722 -0.1992 -0.4060
11 Li :dyy -0.0002 -0.0040 -0.0316 0.0220 0.0722 -0.1992 0.4060
12 Li :dzz -0.0074 0.0185 0.0469 0.2527 -0.2411 0.1273 0.0000
13 Li :dxx -0.0029 -0.0217 0.1265 -0.2175 -0.1995 1.0433 1.8220
14 Li :dyy -0.0029 -0.0217 0.1265 -0.2175 -0.1995 1.0433 -1.8220
15 Li :dzz -0.0007 -0.0169 -0.0431 -0.6775 0.2088 -1.0643 0.0000
16 Li :dxx 0.0015 -0.0356 1.8500 -5.6020 -4.5039 5.6188 -0.9065
17 Li :dyy 0.0015 -0.0356 1.8500 -5.6020 -4.5039 5.6188 0.9065
18 Li :dzz 0.0005 -0.0249 1.9671 -5.2925 -4.8059 6.9337 -0.0000
19 Li :fxxz -0.0002 -0.0028 -0.0124 -0.0378 0.0603 0.0383 -0.0137
20 Li :fyyz -0.0002 -0.0028 -0.0124 -0.0378 0.0603 0.0383 0.0137
21 Li :fzzz -0.0037 0.0063 0.0078 0.0235 -0.0496 -0.0325 0.0000
22 Li :fxxz -0.0001 -0.0076 -0.0340 -0.1052 0.1913 0.1630 0.0417
23 Li :fyyz -0.0001 -0.0076 -0.0340 -0.1052 0.1913 0.1630 -0.0417
24 Li :fzzz -0.0008 -0.0048 -0.0203 -0.0668 0.1199 0.1326 -0.0000
25 Li :g500 0.0003 0.0004 -0.0074 -0.0010 0.0156 -0.0609 -0.1387
26 Li :g500 0.0006 0.0007 -0.0148 -0.0019 0.0313 -0.1217 0.0000
27 Li :g500 0.0001 0.0018 0.0024 0.0450 -0.0203 0.0282 -0.1388
28 Li :g500 0.0003 0.0004 -0.0074 -0.0010 0.0156 -0.0609 0.1387
29 Li :g500 0.0001 0.0018 0.0024 0.0450 -0.0203 0.0282 0.1388
30 Li :g500 -0.0009 0.0033 0.0149 0.0605 -0.0627 0.0752 0.0000
31 H :s 0.0160 0.8042 -0.1210 0.0648 -0.1106 0.1566 0.0000
32 H :s -0.0019 -0.0316 0.0111 0.0282 -0.0436 -0.0839 0.0000
33 H :s 0.0308 -0.1862 -0.2289 -0.7782 1.3658 1.0552 -0.0000
34 H :s 0.0000 0.0111 -0.2218 -0.5808 1.0577 -0.9186 0.0000
35 H :pz 0.0007 0.0027 0.0032 0.0095 -0.0177 0.0225 -0.0000
36 H :pz -0.0048 -0.0189 -0.0126 -0.0400 0.0729 -0.0859 0.0000
37 H :pz -0.0123 0.0117 0.0906 0.2750 -0.4954 -0.2514 0.0000
41 H :dxx -0.0002 0.0023 0.0003 0.0061 -0.0073 -0.0237 0.0003
42 H :dyy -0.0002 0.0023 0.0003 0.0061 -0.0073 -0.0237 -0.0003
43 H :dzz 0.0011 0.0044 -0.0027 -0.0071 0.0121 0.0058 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0649 -0.0715 -0.1465 -0.0926 0.0109
2 Li :s -0.2940 -0.0872 -0.1808 -0.3345 0.2330
3 Li :s -60.2444 8.0058 -35.0129 51.7695 -41.6405
4 Li :s 102.4484 -3.6612 56.0669 -91.4611 71.1635
5 Li :s -6.7114 -0.1444 -2.5658 4.5906 -3.3664
6 Li :pz 0.0338 -0.0948 -0.1034 -0.0031 0.0113
7 Li :pz -0.6610 4.0675 2.4413 2.1859 -0.6789
8 Li :pz -0.5472 4.8784 -1.6338 -1.3543 -0.9458
9 Li :pz 0.2230 -1.2782 -0.0094 0.1666 0.2483
10 Li :dxx -0.0194 -0.1441 0.0085 -0.0941 -0.5208
11 Li :dyy -0.0194 -0.1441 0.0085 -0.0941 -0.5208
12 Li :dzz 0.0785 0.7577 0.8629 1.3331 0.5226
13 Li :dxx 0.1249 0.3044 -0.6376 0.2843 2.4512
14 Li :dyy 0.1249 0.3044 -0.6376 0.2843 2.4512
15 Li :dzz -1.0159 -1.3940 -0.7948 -4.1448 -2.9360
16 Li :dxx -12.0647 0.2753 -6.9649 11.0670 -9.3530
17 Li :dyy -12.0647 0.2753 -6.9649 11.0670 -9.3530
18 Li :dzz -11.4376 2.2546 -8.9555 11.0768 -8.2862
19 Li :fxxz 0.0374 -0.1371 -0.2226 -0.1301 0.0173
20 Li :fyyz 0.0374 -0.1371 -0.2226 -0.1301 0.0173
21 Li :fzzz -0.0405 0.0919 0.2406 0.1489 -0.0287
22 Li :fxxz 0.1553 -0.4620 -0.7359 -0.3977 0.1303
23 Li :fyyz 0.1553 -0.4620 -0.7359 -0.3977 0.1303
24 Li :fzzz 0.1099 -0.2149 -0.7072 -0.3059 0.1553
25 Li :g500 -0.0261 -0.0449 0.0001 -0.0294 -0.1892
26 Li :g500 -0.0521 -0.0899 0.0003 -0.0588 -0.3785
27 Li :g500 0.0207 0.0914 0.0847 0.3208 0.0178
28 Li :g500 -0.0261 -0.0449 0.0001 -0.0294 -0.1892
29 Li :g500 0.0207 0.0914 0.0847 0.3208 0.0178
30 Li :g500 0.0287 0.1983 0.1757 0.4135 0.2000
31 H :s 0.0254 -0.3692 0.2550 -0.1730 -0.2014
32 H :s -0.0469 0.0957 0.2978 0.1289 -0.0372
33 H :s 1.0079 -2.8206 -6.1093 -3.6143 0.5035
34 H :s -0.1277 -6.7746 10.2811 5.2032 0.9094
35 H :pz 0.0069 0.1155 -0.2001 -0.0960 -0.0142
36 H :pz -0.0198 -0.4387 0.7472 0.3484 0.0355
37 H :pz -0.2880 1.3336 1.2093 0.7866 -0.2569
41 H :dxx -0.0104 0.0015 0.0975 0.0348 -0.0092
42 H :dyy -0.0104 0.0015 0.0975 0.0348 -0.0092
43 H :dzz 0.0047 -0.0476 0.0197 0.0188 0.0185
44 H :fxxz 0.0025 0.0411 -0.0767 -0.0390 -0.0060
45 H :fyyz 0.0025 0.0411 -0.0767 -0.0390 -0.0060
46 H :fzzz 0.0022 0.0438 -0.0748 -0.0367 -0.0053
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0184 0.0687 0.0245 -0.1013 -0.0194 0.0000 0.0322
2 Li :px 0.1773 -0.2935 0.0317 -1.6581 -0.1293 0.0000 0.1810
3 Li :px -0.4852 2.1309 0.2871 2.8194 0.1382 -0.0000 0.0230
4 Li :px 1.2362 -1.3231 -0.1122 -0.9727 -0.0399 0.0000 -0.0134
5 Li :dxz -0.0861 -0.1043 0.8077 -0.0829 1.5537 0.0000 -1.0213
6 Li :dxz 0.3775 0.4513 -3.6358 0.4919 -7.1331 -0.0000 4.9071
7 Li :dxz -0.1862 -0.3220 1.7666 -0.0675 1.5622 0.0000 -0.9374
8 Li :fxxx -0.0088 0.0293 -0.0037 0.0740 0.0399 0.0819 0.0646
9 Li :fxyy -0.0088 0.0293 -0.0037 0.0740 0.0399 -0.2458 0.0646
10 Li :fxzz -0.0112 0.0292 0.0258 0.0940 -0.1126 -0.0000 -0.1962
11 Li :fxxx 0.0227 -0.0670 0.0136 -0.1930 -0.1255 -0.2630 -0.2025
12 Li :fxyy 0.0227 -0.0670 0.0136 -0.1930 -0.1255 0.7890 -0.2025
13 Li :fxzz 0.0275 -0.0587 -0.0889 -0.2396 0.5158 0.0000 0.7564
14 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 0.0067 -0.3510
15 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 -0.0200 -0.3510
16 Li :g500 -0.0294 -0.0343 0.2729 -0.0327 0.5537 0.0000 -0.3377
17 H :px -0.0049 0.0049 0.0385 0.0238 -0.0961 0.0000 -0.2473
18 H :px 0.0205 -0.0125 -0.1340 -0.0975 0.3514 -0.0000 0.9519
19 H :px -0.0014 0.0098 0.0864 0.0215 -0.2824 0.0000 -0.5743
21 H :dxz -0.0020 0.0022 0.0051 0.0133 -0.0185 -0.0000 -0.0332
22 H :fxxx -0.0019 0.0016 0.0137 0.0094 -0.0362 -0.0002 -0.0940
23 H :fxyy -0.0019 0.0016 0.0137 0.0094 -0.0362 0.0006 -0.0940
24 H :fxzz -0.0021 0.0016 0.0147 0.0092 -0.0313 0.0000 -0.0916
Orbital 8 9 10
1 Li :px 0.3350 0.0232 0.0556
2 Li :px -0.1814 -0.3478 1.3248
3 Li :px 2.3534 0.1200 -0.0801
4 Li :px -0.6361 -0.0254 0.0165
5 Li :dxz -0.1106 2.9218 1.0594
6 Li :dxz 0.2298 -11.4539 -2.5767
7 Li :dxz -0.0102 1.3963 0.4233
8 Li :fxxx 0.1706 0.0076 0.0058
9 Li :fxyy 0.1706 0.0076 0.0058
10 Li :fxzz 0.1977 -0.1118 0.0177
11 Li :fxxx -0.4769 0.0252 -0.1772
12 Li :fxyy -0.4769 0.0252 -0.1772
13 Li :fxzz -0.5233 -0.1998 0.5418
14 Li :g500 -0.0333 1.0035 0.3991
15 Li :g500 -0.0333 1.0035 0.3991
16 Li :g500 -0.0297 1.0209 0.3728
17 H :px 0.0614 0.4539 -1.0283
18 H :px -0.2252 -1.6564 3.8175
19 H :px 0.0976 1.2624 -3.1810
21 H :dxz 0.0189 -0.0188 0.0379
22 H :fxxx 0.0226 0.1655 -0.3803
23 H :fxyy 0.0226 0.1655 -0.3803
24 H :fxzz 0.0232 0.1722 -0.3800
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0184 0.0687 0.0245 -0.1013 -0.0194 -0.0000 0.0322
2 Li :py 0.1773 -0.2935 0.0317 -1.6581 -0.1293 0.0000 0.1810
3 Li :py -0.4852 2.1309 0.2871 2.8194 0.1382 -0.0000 0.0230
4 Li :py 1.2362 -1.3231 -0.1122 -0.9727 -0.0399 0.0000 -0.0134
5 Li :dyz -0.0861 -0.1043 0.8077 -0.0829 1.5537 0.0000 -1.0213
6 Li :dyz 0.3775 0.4513 -3.6358 0.4919 -7.1331 -0.0000 4.9071
7 Li :dyz -0.1862 -0.3220 1.7666 -0.0675 1.5622 0.0000 -0.9374
8 Li :fxxy -0.0088 0.0293 -0.0037 0.0740 0.0399 -0.2458 0.0646
9 Li :fyyy -0.0088 0.0293 -0.0037 0.0740 0.0399 0.0819 0.0646
10 Li :fyzz -0.0112 0.0292 0.0258 0.0940 -0.1126 -0.0000 -0.1962
11 Li :fxxy 0.0227 -0.0670 0.0136 -0.1930 -0.1255 0.7890 -0.2025
12 Li :fyyy 0.0227 -0.0670 0.0136 -0.1930 -0.1255 -0.2630 -0.2025
13 Li :fyzz 0.0275 -0.0587 -0.0889 -0.2396 0.5158 0.0000 0.7564
14 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 -0.0200 -0.3510
15 Li :g500 -0.0293 -0.0355 0.2758 -0.0333 0.5464 0.0067 -0.3510
16 Li :g500 -0.0294 -0.0343 0.2729 -0.0327 0.5537 0.0000 -0.3377
17 H :py -0.0049 0.0049 0.0385 0.0238 -0.0961 0.0000 -0.2473
18 H :py 0.0205 -0.0125 -0.1340 -0.0975 0.3514 -0.0000 0.9519
19 H :py -0.0014 0.0098 0.0864 0.0215 -0.2824 0.0000 -0.5743
21 H :dyz -0.0020 0.0022 0.0051 0.0133 -0.0185 0.0000 -0.0332
22 H :fxxy -0.0019 0.0016 0.0137 0.0094 -0.0362 0.0006 -0.0940
23 H :fyyy -0.0019 0.0016 0.0137 0.0094 -0.0362 -0.0002 -0.0940
24 H :fyzz -0.0021 0.0016 0.0147 0.0092 -0.0313 0.0000 -0.0916
Orbital 8 9 10
1 Li :py 0.3350 0.0232 0.0556
2 Li :py -0.1814 -0.3478 1.3248
3 Li :py 2.3534 0.1200 -0.0801
4 Li :py -0.6361 -0.0254 0.0165
5 Li :dyz -0.1106 2.9218 1.0594
6 Li :dyz 0.2298 -11.4539 -2.5767
7 Li :dyz -0.0102 1.3963 0.4233
8 Li :fxxy 0.1706 0.0076 0.0058
9 Li :fyyy 0.1706 0.0076 0.0058
10 Li :fyzz 0.1977 -0.1118 0.0177
11 Li :fxxy -0.4769 0.0252 -0.1772
12 Li :fyyy -0.4769 0.0252 -0.1772
13 Li :fyzz -0.5233 -0.1998 0.5418
14 Li :g500 -0.0333 1.0035 0.3991
15 Li :g500 -0.0333 1.0035 0.3991
16 Li :g500 -0.0297 1.0209 0.3728
17 H :py 0.0614 0.4539 -1.0283
18 H :py -0.2252 -1.6564 3.8175
19 H :py 0.0976 1.2624 -3.1810
21 H :dyz 0.0189 -0.0188 0.0379
22 H :fxxy 0.0226 0.1655 -0.3803
23 H :fyyy 0.0226 0.1655 -0.3803
24 H :fyzz 0.0232 0.1722 -0.3800
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8120 -1.6833 -0.8281 3.0887 -0.0697 0.0000 0.2457
2 Li :dxy 3.6440 7.7831 3.8870 -11.5035 0.3102 -0.0000 -0.8783
3 Li :dxy -1.8130 -1.6520 -0.7561 1.4404 -0.0378 0.0000 0.0922
4 Li :fxyz -0.0274 0.1627 -0.3737 -0.1433 -0.2977 0.0000 1.5731
5 Li :fxyz 0.0835 -0.5974 1.1400 0.0824 0.2580 -0.0000 -0.9958
6 Li :g500 -0.2774 -0.5877 -0.2864 1.0738 -0.1392 0.2887 0.0619
7 Li :g500 -0.2774 -0.5877 -0.2864 1.0738 -0.1392 -0.2887 0.0619
8 Li :g500 -0.2776 -0.5756 -0.3220 1.0831 0.6434 -0.0000 0.2347
9 H :dxy -0.0002 -0.0002 -0.0002 0.0013 0.0180 0.0000 0.0065
10 H :dxy 0.0006 -0.0002 0.0123 -0.0046 -0.1187 0.0000 -0.0386
11 H :fxyz -0.0003 0.0032 -0.0065 -0.0013 0.0171 -0.0000 0.0183
Orbital 8 9 10
1 Li :dxy -0.8203 -0.2308 0.1273
2 Li :dxy 9.9092 0.3989 0.0626
3 Li :dxy -0.9565 -0.0255 -0.0009
4 Li :fxyz -0.0044 -0.5716 0.2554
5 Li :fxyz -0.0061 0.1007 -0.1508
6 Li :g500 -1.0941 -0.0018 -0.0224
7 Li :g500 -1.0941 -0.0018 -0.0224
8 Li :g500 -1.1025 -0.3929 0.0470
9 H :dxy -0.0030 -0.1588 -0.0686
10 H :dxy 0.0263 1.3785 -0.0995
11 H :fxyz 0.0001 0.0080 1.0164
Total CPU time used in SIRIUS : 1.48 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare108
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4274
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -8.0083181659504739
Iter. 1: Coupled cluster CC2 energy : -8.0083150807106236
Iter. 2: Coupled cluster CC2 energy : -8.0083882205371353
Iter. 3: Coupled cluster CC2 energy : -8.0083916002389390
Iter. 4: Coupled cluster CC2 energy : -8.0083901797020580
Iter. 5: Coupled cluster CC2 energy : -8.0083904581804184
Iter. 6: Coupled cluster CC2 energy : -8.0083905387854912
Iter. 7: Coupled cluster CC2 energy : -8.0083905263821844
Iter. 8: Coupled cluster CC2 energy : -8.0083905277569389
CC2 energy converged to within 0.10D-07 is -8.008390527757
Final 2-norm of the CC vector function: 2.22050873D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9788000933
Total MP2 energy: -8.0083181660
Total CC2 energy: -8.0083905278
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1532623527 4.1704807650
2 0.2368397933 6.4447386126
3 0.2540902285 6.9141468327
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.855128175030360
@@ 1 2 -7.771550734423761
@@ 1 3 -7.754300299219785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0800 %
Double Excitation Contribution : 3.9200 %
||T1||/||T2|| : 4.9508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.845064 |
| 1 1 | 3 1 | 3 | | 0.430884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072037 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100410 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.058659 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.065100 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.044192 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.040866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196041
Printed all double excitations greater than 0.039598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7756 %
Double Excitation Contribution : 4.2244 %
||T1||/||T2|| : 4.7615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.199787 |
| 1 1 | 2 1 | 2 | | 0.921164 |
| 1 1 | 6 1 | 6 | | -0.206426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.083762 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.048486 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.071585 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068390 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088897 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.060118 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.043407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.195730
Printed all double excitations greater than 0.041107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1564 %
Double Excitation Contribution : 3.8436 %
||T1||/||T2|| : 5.0017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.449826 |
| 1 1 | 3 1 | 3 | | 0.827151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049200 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.039930 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040932 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.045848 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068579 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.063973 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.077862 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.048271 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.039435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039210
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1352208510 3.6795465288
2 0.2209577288 6.0125656518
3 0.2485267570 6.7627570709
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.873169676791765
@@ 1 2 -7.787432798983208
@@ 1 3 -7.759863770767691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4944 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5056 %
||T1||/||T2|| : 14.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.802656 |
| 1 1 | 3 1 | 3 | | 0.496587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016404 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025381 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.026192 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021103 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.019130 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.015981 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.016985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.014220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2812 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7188 %
||T1||/||T2|| : 11.7525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.856637 |
| 1 1 | 4 1 | 4 | | 0.237230 |
| 1 1 | 7 1 | 7 | | -0.294601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034995 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026606 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026403 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.033038 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.027117 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.020570 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.018850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8920 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1080 %
||T1||/||T2|| : 9.4475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.563171 |
| 1 1 | 2 1 | 2 | | 0.251772 |
| 1 1 | 3 1 | 3 | | 0.701020 |
| 1 1 | 6 1 | 6 | | -0.267623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058276 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.029102 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033132 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026143 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023163 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.025497 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.021292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021052
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1886837336 5.1343455696
2 0.2664827233 7.2513637691
3 0.3128221020 8.5123224073
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.819706794141227
@@ 2 2 -7.741907804456090
@@ 2 3 -7.695568425741091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5115 %
Double Excitation Contribution : 4.4885 %
||T1||/||T2|| : 4.6129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.769130 |
| 2 1 | 2 1 | 2 | | 0.549839 |
| 2 1 | 3 1 | 3 | | 0.197185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070597 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.065084 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063712 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064047 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.046623 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050794 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.046743 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.045321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5944 %
Double Excitation Contribution : 4.4056 %
||T1||/||T2|| : 4.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.590646 |
| 2 1 | 2 1 | 2 | | 0.732584 |
| 2 1 | 4 1 | 4 | | -0.248032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.056728 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043739 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.048247 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.049226 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060477 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042100 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.060525 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063191 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055109 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059338 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.042982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9743 %
Double Excitation Contribution : 4.0257 %
||T1||/||T2|| : 4.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.948325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.063004 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.045239 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.064169 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.067032 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088919 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.058806 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.048640 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.045121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040128
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699831553 4.6254769469
2 0.2593856334 7.0582421300
3 0.3007789685 8.1846120739
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.838407372502060
@@ 2 2 -7.749004894319649
@@ 2 3 -7.707611559264540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4452 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5548 %
||T1||/||T2|| : 13.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.676925 |
| 2 1 | 2 1 | 2 | | 0.601482 |
| 2 1 | 3 1 | 3 | | 0.324707 |
| 2 1 | 4 1 | 4 | | -0.218058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021888 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.021889 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020687 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024964 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018183 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9713 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0287 %
||T1||/||T2|| : 9.8089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.720965 |
| 2 1 | 2 1 | 2 | | -0.581177 |
| 2 1 | 3 1 | 3 | | -0.226539 |
| 2 1 | 4 1 | 4 | | 0.252563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033575 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033919 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030829 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036946 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026522 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.022743 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1773 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8227 %
||T1||/||T2|| : 10.9795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.414050 |
| 2 1 | 3 1 | 3 | | 0.877434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018843 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021581 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.032192 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.030365 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.026712 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.028988 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.024957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018141
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1886837336 5.1343455696
2 0.2664827233 7.2513637691
3 0.3128221020 8.5123224073
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.819706794141221
@@ 3 2 -7.741907804456083
@@ 3 3 -7.695568425741085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5115 %
Double Excitation Contribution : 4.4885 %
||T1||/||T2|| : 4.6129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.769130 |
| 3 1 | 2 1 | 2 | | 0.549839 |
| 3 1 | 3 1 | 3 | | 0.197185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070597 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.065084 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063712 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.064047 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.046623 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.050794 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.046743 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.045321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5944 %
Double Excitation Contribution : 4.4056 %
||T1||/||T2|| : 4.6582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.590646 |
| 3 1 | 2 1 | 2 | | 0.732584 |
| 3 1 | 4 1 | 4 | | -0.248032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.056728 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043739 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.048247 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.049226 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060477 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042100 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.060525 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063191 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055109 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.059338 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.042982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9743 %
Double Excitation Contribution : 4.0257 %
||T1||/||T2|| : 4.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.948325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.063004 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.045239 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.064169 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.067032 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088919 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.058806 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.048640 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.045121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040128
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1699831553 4.6254769469
2 0.2593856334 7.0582421300
3 0.3007789685 8.1846120739
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.838407372502061
@@ 3 2 -7.749004894319648
@@ 3 3 -7.707611559264537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4452 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5548 %
||T1||/||T2|| : 13.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.676925 |
| 3 1 | 2 1 | 2 | | 0.601482 |
| 3 1 | 3 1 | 3 | | 0.324707 |
| 3 1 | 4 1 | 4 | | -0.218058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.021888 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.021889 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020687 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024964 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.018183 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.016511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9713 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0287 %
||T1||/||T2|| : 9.8089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.720965 |
| 3 1 | 2 1 | 2 | | -0.581177 |
| 3 1 | 3 1 | 3 | | -0.226539 |
| 3 1 | 4 1 | 4 | | 0.252563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033575 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033919 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030829 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.036946 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.026522 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.022743 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1773 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8227 %
||T1||/||T2|| : 10.9795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.414050 |
| 3 1 | 3 1 | 3 | | 0.877434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.018843 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021581 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.032192 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.030365 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.026712 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.028988 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.024957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018141
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3104724385 8.4483848106
2 0.5717668025 15.5585661406
3 0.5933484342 16.1458322139
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.697918089259459
@@ 4 2 -7.436623725282613
@@ 4 3 -7.415042093536898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6172 %
Double Excitation Contribution : 4.3828 %
||T1||/||T2|| : 4.6708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967765 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.081191 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.076674 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.078381 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078653 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.058659 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.043112 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.045027 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.041961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0677 %
Double Excitation Contribution : 4.9323 %
||T1||/||T2|| : 4.3903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.791566 |
| 4 1 | 3 1 | 3 | | 0.547047 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.046119 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.062379 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.061209 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.057505 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.057510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6290 %
Double Excitation Contribution : 4.3710 %
||T1||/||T2|| : 4.6774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.562093 |
| 4 1 | 3 1 | 3 | | -0.796301 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.045144 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.050619 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.047985 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.043709 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | 0.048363 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.048058 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.051180 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.059483 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.042228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041814
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3113432836 8.4720817105
2 0.5717199824 15.5572921020
3 0.5921143625 16.1122514149
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.697047244183451
@@ 4 2 -7.436670545342509
@@ 4 3 -7.416276165232974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1244 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8756 %
||T1||/||T2|| : 10.6397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.984338 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.036210 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.019438 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.035376 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.033559 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038966 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.028176 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.022145 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.022081 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.021556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2182 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7818 %
||T1||/||T2|| : 11.2653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.729859 |
| 4 1 | 3 1 | 3 | | 0.657411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.025971 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.024944 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024521 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.025187 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018222 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.017782 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1962 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8038 %
||T1||/||T2|| : 11.1086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.666008 |
| 4 1 | 3 1 | 3 | | 0.736433 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.025948 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.025030 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024011 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025334 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.018180 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022754 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.022343 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.020406 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023209 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.018325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017932
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0083905277569389
Iter. 1: Coupled cluster CCSD energy : -8.0131456653868103
Iter. 2: Coupled cluster CCSD energy : -8.0157317318228447
Iter. 3: Coupled cluster CCSD energy : -8.0157966459670238
Iter. 4: Coupled cluster CCSD energy : -8.0158236368222635
Iter. 5: Coupled cluster CCSD energy : -8.0158320327718027
Iter. 6: Coupled cluster CCSD energy : -8.0158317674431032
Iter. 7: Coupled cluster CCSD energy : -8.0158315669980542
Iter. 8: Coupled cluster CCSD energy : -8.0158327044905366
Iter. 9: Coupled cluster CCSD energy : -8.0158326873754007
Iter. 10: Coupled cluster CCSD energy : -8.0158326708163301
Iter. 11: Coupled cluster CCSD energy : -8.0158326724952023
CCSD energy converged to within 0.10D-07 is -8.015832672495
Final 2-norm of the CC vector function: 1.00872730D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9788000933
Total RSTAR energy: -8.0083905278
Total CCSD energy: -8.0158326725
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442841302 3.9261709011
2 0.2296927900 6.2502587598
3 0.2481371748 6.7521560009
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.871548542336807
@@ 1 2 -7.786139882463800
@@ 1 3 -7.767695497670045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1948 %
Double Excitation Contribution : 8.8052 %
||T1||/||T2|| : 3.2182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.817365 |
| 1 1 | 3 1 | 3 | | 0.429396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190992
Printed all double excitations greater than 0.059347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4615 %
Double Excitation Contribution : 8.5385 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.901716 |
| 1 1 | 6 1 | 6 | | -0.203274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.100380 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.097216 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092659 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125549 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088774 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.064151 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.077738 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.069350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4851 %
Double Excitation Contribution : 7.5149 %
||T1||/||T2|| : 3.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.467452 |
| 1 1 | 3 1 | 3 | | 0.797849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.084805 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082913 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113630 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069063 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.068730 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.065229 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.059569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.192338
Printed all double excitations greater than 0.054826
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1316131743 3.5813766519
2 0.2164286744 5.8893238134
3 0.2434917027 6.6257462741
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.884219498232714
@@ 1 2 -7.799403998085716
@@ 1 3 -7.772340969794658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7477 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2523 %
||T1||/||T2|| : 8.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.807718 |
| 1 1 | 3 1 | 3 | | 0.491047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3604 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6396 %
||T1||/||T2|| : 7.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.865749 |
| 1 1 | 4 1 | 4 | | 0.232594 |
| 1 1 | 7 1 | 7 | | -0.285084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040741 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036024 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049306 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038769 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030179 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.036234 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9308 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0692 %
||T1||/||T2|| : 6.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.557352 |
| 1 1 | 2 1 | 2 | | 0.206859 |
| 1 1 | 3 1 | 3 | | 0.712850 |
| 1 1 | 6 1 | 6 | | -0.263539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.067021 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034054 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.045419 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028905 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029936 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036575 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.030924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028769
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800180967 4.8985415928
2 0.2600227836 7.0755798692
3 0.3044287831 8.2839285825
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835814575841969
@@ 2 2 -7.755809888846272
@@ 2 3 -7.711403889359093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.738066 |
| 2 1 | 2 1 | 2 | | 0.546533 |
| 2 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6131 %
Double Excitation Contribution : 8.3869 %
||T1||/||T2|| : 3.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.597007 |
| 2 1 | 2 1 | 2 | | 0.699892 |
| 2 1 | 4 1 | 4 | | -0.246253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4533 %
Double Excitation Contribution : 8.5467 %
||T1||/||T2|| : 3.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058469
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1642599889 4.4697416674
2 0.2540520704 6.9131084962
3 0.2937265211 7.9927052183
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851572683627772
@@ 2 2 -7.761780602124288
@@ 2 3 -7.722106151395703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.678418 |
| 2 1 | 2 1 | 2 | | 0.600070 |
| 2 1 | 3 1 | 3 | | 0.314345 |
| 2 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9650 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0350 %
||T1||/||T2|| : 6.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.710474 |
| 2 1 | 2 1 | 2 | | -0.589879 |
| 2 1 | 3 1 | 3 | | -0.210857 |
| 2 1 | 4 1 | 4 | | 0.258186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0263 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9737 %
||T1||/||T2|| : 7.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.384891 |
| 2 1 | 3 1 | 3 | | 0.883728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028098
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800180967 4.8985415928
2 0.2600227836 7.0755798692
3 0.3044287831 8.2839285825
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835814575841971
@@ 3 2 -7.755809888846274
@@ 3 3 -7.711403889359089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.738066 |
| 3 1 | 2 1 | 2 | | 0.546533 |
| 3 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6131 %
Double Excitation Contribution : 8.3869 %
||T1||/||T2|| : 3.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.597007 |
| 3 1 | 2 1 | 2 | | 0.699892 |
| 3 1 | 4 1 | 4 | | -0.246253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4533 %
Double Excitation Contribution : 8.5467 %
||T1||/||T2|| : 3.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058469
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1642599889 4.4697416674
2 0.2540520704 6.9131084962
3 0.2937265211 7.9927052183
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851572683627772
@@ 3 2 -7.761780602124288
@@ 3 3 -7.722106151395700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.678418 |
| 3 1 | 2 1 | 2 | | 0.600070 |
| 3 1 | 3 1 | 3 | | 0.314345 |
| 3 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9650 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0350 %
||T1||/||T2|| : 6.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.710474 |
| 3 1 | 2 1 | 2 | | -0.589879 |
| 3 1 | 3 1 | 3 | | -0.210857 |
| 3 1 | 4 1 | 4 | | 0.258186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0263 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9737 %
||T1||/||T2|| : 7.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.384891 |
| 3 1 | 3 1 | 3 | | 0.883728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031868458 8.2501337476
2 0.5516524348 15.0112263530
3 0.5791868011 15.7604745742
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.712645826729013
@@ 4 2 -7.464180237722246
@@ 4 3 -7.436645871390853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4366 %
Double Excitation Contribution : 8.5634 %
||T1||/||T2|| : 3.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945760 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191245
Printed all double excitations greater than 0.058526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6084 %
Double Excitation Contribution : 34.3916 %
||T1||/||T2|| : 1.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.488073 |
| 4 1 | 3 1 | 3 | | 0.626643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148720 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.120509 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.148720 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183439 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.158504 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.120509 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.158504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8877
Printed all single excitations greater than 0.161998
Printed all double excitations greater than 0.117289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3700 %
Double Excitation Contribution : 18.6300 %
||T1||/||T2|| : 2.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.814605 |
| 4 1 | 3 1 | 3 | | -0.382380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.090087 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097512 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.092677 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.097512 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.086588 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.095258 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.092677 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.095258 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.094123 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.093076 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095106 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.090187 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.180411
Printed all double excitations greater than 0.086325
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3030318563 8.2459162700
2 0.5632250080 15.3261320897
3 0.5832298934 15.8704927113
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.712800816180634
@@ 4 2 -7.452607664480599
@@ 4 3 -7.432602779124024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8710 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1290 %
||T1||/||T2|| : 6.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9342 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0658 %
||T1||/||T2|| : 6.8853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.742759 |
| 4 1 | 3 1 | 3 | | 0.632296 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037920 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038981 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037032 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043540 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029977 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.031093 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030840 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.031354 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029277 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8672 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1328 %
||T1||/||T2|| : 6.7740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.639124 |
| 4 1 | 3 1 | 3 | | 0.750865 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.033255 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034383 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032859 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039358 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036395 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.037650 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034281 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044290 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.031699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029208
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0158326724952023
Iter. 1: Coupled cluster CC3 energy : -8.0158326782986524
CC3 energy converged to within 0.10D-07 is -8.015832678299
Final 2-norm of the CC vector function: 3.06908654D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9788000933
Total RSTAR energy: -8.0158326725
Total CC3 energy: -8.0158326783
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.248137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1442841399 3.9261711667
2 0.2296927859 6.2502586471
3 0.2481371800 6.7521561428
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.871548538380098
@@ 1 2 -7.786139892408612
@@ 1 3 -7.767695498259487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1948 %
Double Excitation Contribution : 8.8052 %
||T1||/||T2|| : 3.2182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.817365 |
| 1 1 | 3 1 | 3 | | 0.429396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190992
Printed all double excitations greater than 0.059347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4615 %
Double Excitation Contribution : 8.5385 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.901716 |
| 1 1 | 6 1 | 6 | | -0.203274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.100380 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.097216 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092659 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125549 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088774 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.064151 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.077738 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.069350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4851 %
Double Excitation Contribution : 7.5149 %
||T1||/||T2|| : 3.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.467452 |
| 1 1 | 3 1 | 3 | | 0.797849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.084805 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082913 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113630 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069063 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.068730 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.065229 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.059569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.192338
Printed all double excitations greater than 0.054826
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= 0.248137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144284 3.926171
2 0.229693 6.250259
3 0.248137 6.752156
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 -7.767695498259926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1948 %
Double Excitation Contribution : 8.8052 %
||T1||/||T2|| : 3.2182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.817365 |
| 1 1 | 3 1 | 3 | | 0.429396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190992
Printed all double excitations greater than 0.059347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4615 %
Double Excitation Contribution : 8.5385 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.901716 |
| 1 1 | 6 1 | 6 | | -0.203274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.100380 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.097216 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092659 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125549 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088774 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.064151 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.077738 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.069350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4851 %
Double Excitation Contribution : 7.5149 %
||T1||/||T2|| : 3.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.467452 |
| 1 1 | 3 1 | 3 | | 0.797849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.084805 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082913 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.113630 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069063 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | -0.068730 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | 0.065229 |
| 1 1 1 1 | 15 3 1 1 | 15 3 | 108 | 0.059569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.192338
Printed all double excitations greater than 0.054826
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= 0.229693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144284 3.926171
2 0.229693 6.250259
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 -7.786139892408658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1948 %
Double Excitation Contribution : 8.8052 %
||T1||/||T2|| : 3.2182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.817365 |
| 1 1 | 3 1 | 3 | | 0.429396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190992
Printed all double excitations greater than 0.059347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4615 %
Double Excitation Contribution : 8.5385 %
||T1||/||T2|| : 3.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.901716 |
| 1 1 | 6 1 | 6 | | -0.203274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.100380 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.097216 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.092659 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125549 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.088774 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | -0.064151 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | 0.077738 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.069350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144284 3.926171
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.871548538380074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1948 %
Double Excitation Contribution : 8.8052 %
||T1||/||T2|| : 3.2182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.817365 |
| 1 1 | 3 1 | 3 | | 0.429396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.084555 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.131645 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.086432 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.103514 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.065845 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.073510 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | 0.063939 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.060598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190992
Printed all double excitations greater than 0.059347
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.243492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1316131665 3.5813764412
2 0.2164286828 5.8893240410
3 0.2434917039 6.6257463073
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.884219511780119
@@ 1 2 -7.799403995526461
@@ 1 3 -7.772340974377483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7477 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2523 %
||T1||/||T2|| : 8.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.807718 |
| 1 1 | 3 1 | 3 | | 0.491047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3604 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6396 %
||T1||/||T2|| : 7.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.865749 |
| 1 1 | 4 1 | 4 | | 0.232594 |
| 1 1 | 7 1 | 7 | | -0.285084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040741 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036024 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049306 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038769 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030179 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.036234 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9308 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0692 %
||T1||/||T2|| : 6.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.557352 |
| 1 1 | 2 1 | 2 | | 0.206859 |
| 1 1 | 3 1 | 3 | | 0.712850 |
| 1 1 | 6 1 | 6 | | -0.263539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.067021 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034054 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.045419 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028905 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029936 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036575 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.030924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028769
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= 0.243492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131613 3.581376
2 0.216429 5.889324
3 0.243492 6.625746
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 -7.772340974377581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7477 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2523 %
||T1||/||T2|| : 8.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.807718 |
| 1 1 | 3 1 | 3 | | 0.491047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3604 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6396 %
||T1||/||T2|| : 7.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.865749 |
| 1 1 | 4 1 | 4 | | 0.232594 |
| 1 1 | 7 1 | 7 | | -0.285084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040741 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036024 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049306 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038769 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030179 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.036234 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9308 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0692 %
||T1||/||T2|| : 6.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.557352 |
| 1 1 | 2 1 | 2 | | 0.206859 |
| 1 1 | 3 1 | 3 | | 0.712850 |
| 1 1 | 6 1 | 6 | | -0.263539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.067021 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034054 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.045419 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028905 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029936 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036575 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.030924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028769
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= 0.216429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131613 3.581376
2 0.216429 5.889324
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 -7.799403995526484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7477 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2523 %
||T1||/||T2|| : 8.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.807718 |
| 1 1 | 3 1 | 3 | | 0.491047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3604 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6396 %
||T1||/||T2|| : 7.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.865749 |
| 1 1 | 4 1 | 4 | | 0.232594 |
| 1 1 | 7 1 | 7 | | -0.285084 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045344 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040741 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036024 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.049306 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.038769 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.030179 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | 0.036234 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.032715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025610
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131613 3.581376
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.884219511780119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7477 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2523 %
||T1||/||T2|| : 8.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.807718 |
| 1 1 | 3 1 | 3 | | 0.491047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022510 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034616 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.041102 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.032695 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.029888 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | 0.028819 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.030188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022381
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.304429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800180974 4.8985416134
2 0.2600227841 7.0755798813
3 0.3044287827 8.2839285707
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835814580887711
@@ 2 2 -7.755809894204477
@@ 2 3 -7.711403895595245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.738066 |
| 2 1 | 2 1 | 2 | | 0.546533 |
| 2 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6131 %
Double Excitation Contribution : 8.3869 %
||T1||/||T2|| : 3.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.597007 |
| 2 1 | 2 1 | 2 | | 0.699892 |
| 2 1 | 4 1 | 4 | | -0.246253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4533 %
Double Excitation Contribution : 8.5467 %
||T1||/||T2|| : 3.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058469
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= 0.304429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180018 4.898542
2 0.260023 7.075580
3 0.304429 8.283929
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 -7.711403895595246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.738066 |
| 2 1 | 2 1 | 2 | | 0.546533 |
| 2 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6131 %
Double Excitation Contribution : 8.3869 %
||T1||/||T2|| : 3.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.597007 |
| 2 1 | 2 1 | 2 | | 0.699892 |
| 2 1 | 4 1 | 4 | | -0.246253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4533 %
Double Excitation Contribution : 8.5467 %
||T1||/||T2|| : 3.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.920902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058469
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= 0.260023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180018 4.898542
2 0.260023 7.075580
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.755809894204477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.738066 |
| 2 1 | 2 1 | 2 | | 0.546533 |
| 2 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6131 %
Double Excitation Contribution : 8.3869 %
||T1||/||T2|| : 3.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.597007 |
| 2 1 | 2 1 | 2 | | 0.699892 |
| 2 1 | 4 1 | 4 | | -0.246253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057920
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180018 4.898542
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.835814580887711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.738066 |
| 2 1 | 2 1 | 2 | | 0.546533 |
| 2 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.293727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1642599911 4.4697417281
2 0.2540520720 6.9131085413
3 0.2937265243 7.9927053044
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.851572687199098
@@ 2 2 -7.761780606269344
@@ 2 3 -7.722106154034964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.678418 |
| 2 1 | 2 1 | 2 | | 0.600070 |
| 2 1 | 3 1 | 3 | | 0.314345 |
| 2 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9650 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0350 %
||T1||/||T2|| : 6.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.710474 |
| 2 1 | 2 1 | 2 | | -0.589879 |
| 2 1 | 3 1 | 3 | | -0.210857 |
| 2 1 | 4 1 | 4 | | 0.258186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0263 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9737 %
||T1||/||T2|| : 7.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.384891 |
| 2 1 | 3 1 | 3 | | 0.883728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028098
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= 0.293727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164260 4.469742
2 0.254052 6.913109
3 0.293727 7.992705
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 -7.722106154034964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.678418 |
| 2 1 | 2 1 | 2 | | 0.600070 |
| 2 1 | 3 1 | 3 | | 0.314345 |
| 2 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9650 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0350 %
||T1||/||T2|| : 6.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.710474 |
| 2 1 | 2 1 | 2 | | -0.589879 |
| 2 1 | 3 1 | 3 | | -0.210857 |
| 2 1 | 4 1 | 4 | | 0.258186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0263 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9737 %
||T1||/||T2|| : 7.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.384891 |
| 2 1 | 3 1 | 3 | | 0.883728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028098
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= 0.254052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164260 4.469742
2 0.254052 6.913109
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.761780606269344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.678418 |
| 2 1 | 2 1 | 2 | | 0.600070 |
| 2 1 | 3 1 | 3 | | 0.314345 |
| 2 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9650 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0350 %
||T1||/||T2|| : 6.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.710474 |
| 2 1 | 2 1 | 2 | | -0.589879 |
| 2 1 | 3 1 | 3 | | -0.210857 |
| 2 1 | 4 1 | 4 | | 0.258186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028531
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164260 4.469742
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.851572687199098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.678418 |
| 2 1 | 2 1 | 2 | | 0.600070 |
| 2 1 | 3 1 | 3 | | 0.314345 |
| 2 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.304429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1800180974 4.8985416134
2 0.2600227841 7.0755798813
3 0.3044287827 8.2839285707
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835814580887712
@@ 3 2 -7.755809894204481
@@ 3 3 -7.711403895595244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.738066 |
| 3 1 | 2 1 | 2 | | 0.546533 |
| 3 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6131 %
Double Excitation Contribution : 8.3869 %
||T1||/||T2|| : 3.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.597007 |
| 3 1 | 2 1 | 2 | | 0.699892 |
| 3 1 | 4 1 | 4 | | -0.246253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4533 %
Double Excitation Contribution : 8.5467 %
||T1||/||T2|| : 3.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058469
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= 0.304429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180018 4.898542
2 0.260023 7.075580
3 0.304429 8.283929
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 -7.711403895595245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.738066 |
| 3 1 | 2 1 | 2 | | 0.546533 |
| 3 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6131 %
Double Excitation Contribution : 8.3869 %
||T1||/||T2|| : 3.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.597007 |
| 3 1 | 2 1 | 2 | | 0.699892 |
| 3 1 | 4 1 | 4 | | -0.246253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4533 %
Double Excitation Contribution : 8.5467 %
||T1||/||T2|| : 3.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.920902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.088781 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.095674 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.093328 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.129319 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.088590 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.066161 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | 0.083901 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.075755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191262
Printed all double excitations greater than 0.058469
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= 0.260023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180018 4.898542
2 0.260023 7.075580
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.755809894204481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.738066 |
| 3 1 | 2 1 | 2 | | 0.546533 |
| 3 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6131 %
Double Excitation Contribution : 8.3869 %
||T1||/||T2|| : 3.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.597007 |
| 3 1 | 2 1 | 2 | | 0.699892 |
| 3 1 | 4 1 | 4 | | -0.246253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.060054 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.061685 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.058172 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.081670 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060521 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.074114 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.078891 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.072242 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.085443 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.059535 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.062336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057920
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180018 4.898542
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.835814580887712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8659 %
Double Excitation Contribution : 9.1341 %
||T1||/||T2|| : 3.1541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.738066 |
| 3 1 | 2 1 | 2 | | 0.546533 |
| 3 1 | 3 1 | 3 | | 0.204063 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080724 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.082616 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078128 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.094249 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.065988 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | -0.061948 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | 0.062024 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.064625 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.064651 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.062425 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060445
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.293727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1642599911 4.4697417281
2 0.2540520720 6.9131085413
3 0.2937265243 7.9927053044
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.851572687199099
@@ 3 2 -7.761780606269348
@@ 3 3 -7.722106154034964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.678418 |
| 3 1 | 2 1 | 2 | | 0.600070 |
| 3 1 | 3 1 | 3 | | 0.314345 |
| 3 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9650 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0350 %
||T1||/||T2|| : 6.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.710474 |
| 3 1 | 2 1 | 2 | | -0.589879 |
| 3 1 | 3 1 | 3 | | -0.210857 |
| 3 1 | 4 1 | 4 | | 0.258186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0263 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9737 %
||T1||/||T2|| : 7.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.384891 |
| 3 1 | 3 1 | 3 | | 0.883728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028098
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= 0.293727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164260 4.469742
2 0.254052 6.913109
3 0.293727 7.992705
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 -7.722106154034964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.678418 |
| 3 1 | 2 1 | 2 | | 0.600070 |
| 3 1 | 3 1 | 3 | | 0.314345 |
| 3 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9650 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0350 %
||T1||/||T2|| : 6.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.710474 |
| 3 1 | 2 1 | 2 | | -0.589879 |
| 3 1 | 3 1 | 3 | | -0.210857 |
| 3 1 | 4 1 | 4 | | 0.258186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0263 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9737 %
||T1||/||T2|| : 7.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.384891 |
| 3 1 | 3 1 | 3 | | 0.883728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.029046 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.045530 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.045838 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.039491 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.049508 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.038383 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031657 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | -0.033487 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.030812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028098
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= 0.254052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164260 4.469742
2 0.254052 6.913109
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.761780606269348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.678418 |
| 3 1 | 2 1 | 2 | | 0.600070 |
| 3 1 | 3 1 | 3 | | 0.314345 |
| 3 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9650 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0350 %
||T1||/||T2|| : 6.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.710474 |
| 3 1 | 2 1 | 2 | | -0.589879 |
| 3 1 | 3 1 | 3 | | -0.210857 |
| 3 1 | 4 1 | 4 | | 0.258186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037196 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.039898 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036579 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049206 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.036051 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.032833 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.029465 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.029188 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028531
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164260 4.469742
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.851572687199099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3844 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6156 %
||T1||/||T2|| : 7.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.678418 |
| 3 1 | 2 1 | 2 | | 0.600070 |
| 3 1 | 3 1 | 3 | | 0.314345 |
| 3 1 | 4 1 | 4 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032050 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.033485 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031201 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.039922 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028448 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.025490 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | -0.026135 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.026036 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.027193 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.025428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.579187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031868460 8.2501337550
2 0.5516524370 15.0112264133
3 0.5791868022 15.7604746040
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.712645832259109
@@ 4 2 -7.464180241307305
@@ 4 3 -7.436645876099671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4366 %
Double Excitation Contribution : 8.5634 %
||T1||/||T2|| : 3.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945760 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191245
Printed all double excitations greater than 0.058526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6084 %
Double Excitation Contribution : 34.3916 %
||T1||/||T2|| : 1.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.488073 |
| 4 1 | 3 1 | 3 | | 0.626643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148720 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.120509 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.148720 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183439 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.158504 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.120509 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.158504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8877
Printed all single excitations greater than 0.161998
Printed all double excitations greater than 0.117289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3700 %
Double Excitation Contribution : 18.6300 %
||T1||/||T2|| : 2.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.814605 |
| 4 1 | 3 1 | 3 | | -0.382380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.090087 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097512 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.092677 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.097512 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.086588 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.095258 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.092677 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.095258 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.094123 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.093076 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095106 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.090187 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.180411
Printed all double excitations greater than 0.086325
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= 0.579187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303187 8.250134
2 0.551652 15.011226
3 0.579187 15.760475
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 -7.436645876099671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4366 %
Double Excitation Contribution : 8.5634 %
||T1||/||T2|| : 3.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945760 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191245
Printed all double excitations greater than 0.058526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6084 %
Double Excitation Contribution : 34.3916 %
||T1||/||T2|| : 1.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.488073 |
| 4 1 | 3 1 | 3 | | 0.626643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148720 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.120509 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.148720 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183439 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.158504 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.120509 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.158504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8877
Printed all single excitations greater than 0.161998
Printed all double excitations greater than 0.117289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3700 %
Double Excitation Contribution : 18.6300 %
||T1||/||T2|| : 2.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.814605 |
| 4 1 | 3 1 | 3 | | -0.382380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.090087 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097512 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.092677 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.097512 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.086588 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.095258 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.092677 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.095258 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.094123 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.093076 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.095106 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.090187 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.102649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.180411
Printed all double excitations greater than 0.086325
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= 0.551652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303187 8.250134
2 0.551652 15.011226
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.464180241307305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4366 %
Double Excitation Contribution : 8.5634 %
||T1||/||T2|| : 3.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945760 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191245
Printed all double excitations greater than 0.058526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6084 %
Double Excitation Contribution : 34.3916 %
||T1||/||T2|| : 1.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.488073 |
| 4 1 | 3 1 | 3 | | 0.626643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.148720 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.120509 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.148720 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183439 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.158504 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.120509 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.158504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8877
Printed all single excitations greater than 0.161998
Printed all double excitations greater than 0.117289
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303187 8.250134
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.712645832259108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4366 %
Double Excitation Contribution : 8.5634 %
||T1||/||T2|| : 3.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945760 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.097938 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.101450 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.095989 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119741 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.085126 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075245 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | 0.079202 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.074455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191245
Printed all double excitations greater than 0.058526
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.583230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3030318585 8.2459163298
2 0.5632250109 15.3261321685
3 0.5832298965 15.8704927956
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.712800819786820
@@ 4 2 -7.452607667391522
@@ 4 3 -7.432602781826948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8710 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1290 %
||T1||/||T2|| : 6.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9342 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0658 %
||T1||/||T2|| : 6.8853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.742759 |
| 4 1 | 3 1 | 3 | | 0.632296 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037920 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038981 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037032 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043540 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029977 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.031093 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030840 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.031354 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029277 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8672 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1328 %
||T1||/||T2|| : 6.7740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.639124 |
| 4 1 | 3 1 | 3 | | 0.750865 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.033255 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034383 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032859 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039358 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036395 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.037650 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034281 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044290 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.031699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029208
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= 0.583230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303032 8.245916
2 0.563225 15.326132
3 0.583230 15.870493
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 -7.432602781826948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8710 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1290 %
||T1||/||T2|| : 6.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9342 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0658 %
||T1||/||T2|| : 6.8853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.742759 |
| 4 1 | 3 1 | 3 | | 0.632296 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037920 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038981 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037032 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043540 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029977 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.031093 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030840 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.031354 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029277 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8672 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1328 %
||T1||/||T2|| : 6.7740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.639124 |
| 4 1 | 3 1 | 3 | | 0.750865 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.033255 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.034383 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.032859 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039358 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.036395 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.037650 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034281 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044290 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.031699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029208
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= 0.563225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303032 8.245916
2 0.563225 15.326132
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 -7.452607667391521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8710 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1290 %
||T1||/||T2|| : 6.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9342 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0658 %
||T1||/||T2|| : 6.8853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.742759 |
| 4 1 | 3 1 | 3 | | 0.632296 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037920 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.038981 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037032 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043540 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.029977 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.031093 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.030840 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.031354 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029277 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028746
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303032 8.245916
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.712800819786821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8710 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1290 %
||T1||/||T2|| : 6.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977795 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.049890 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.051865 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048448 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061465 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.043640 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.038936 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | -0.040587 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.038409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029182
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9788000933
Total MP2 energy: -8.0083181660
Total CC2 energy: -8.0083905278
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1532624 | 4.17048 | 33637.198 | 96.08 |
| ^1A1 | 2 | 0.2368398 | 6.44474 | 51980.326 | 95.78 |
| ^1A1 | 3 | 0.2540902 | 6.91415 | 55766.359 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1352209 | 3.67955 | 29677.546 | 99.49 |
| ^3A1 | 2 | 0.2209577 | 6.01257 | 48494.616 | 99.28 |
| ^3A1 | 3 | 0.2485268 | 6.76276 | 54545.318 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1886837 | 5.13435 | 41411.292 | 95.51 |
| ^1B1 | 2 | 0.2664827 | 7.25136 | 58486.197 | 95.59 |
| ^1B1 | 3 | 0.3128221 | 8.51232 | 68656.515 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1699832 | 4.62548 | 37306.990 | 99.45 |
| ^3B1 | 2 | 0.2593856 | 7.05824 | 56928.566 | 98.97 |
| ^3B1 | 3 | 0.3007790 | 8.18461 | 66013.353 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1886837 | 5.13435 | 41411.292 | 95.51 |
| ^1B2 | 2 | 0.2664827 | 7.25136 | 58486.197 | 95.59 |
| ^1B2 | 3 | 0.3128221 | 8.51232 | 68656.515 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1699832 | 4.62548 | 37306.990 | 99.45 |
| ^3B2 | 2 | 0.2593856 | 7.05824 | 56928.566 | 98.97 |
| ^3B2 | 3 | 0.3007790 | 8.18461 | 66013.353 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3104724 | 8.44838 | 68140.823 | 95.62 |
| ^1A2 | 2 | 0.5717668 | 15.55857 | 125488.307 | 95.07 |
| ^1A2 | 3 | 0.5933484 | 16.14583 | 130224.928 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3113433 | 8.47208 | 68331.952 | 99.12 |
| ^3A2 | 2 | 0.5717200 | 15.55729 | 125478.031 | 99.22 |
| ^3A2 | 3 | 0.5921144 | 16.11225 | 129954.080 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8551281750
2 ^1A1 -7.7715507344
3 ^1A1 -7.7543002992
1 ^3A1 -7.8731696768
2 ^3A1 -7.7874327990
3 ^3A1 -7.7598637708
1 ^1B1 -7.8197067941
2 ^1B1 -7.7419078045
3 ^1B1 -7.6955684257
1 ^3B1 -7.8384073725
2 ^3B1 -7.7490048943
3 ^3B1 -7.7076115593
1 ^1B2 -7.8197067941
2 ^1B2 -7.7419078045
3 ^1B2 -7.6955684257
1 ^3B2 -7.8384073725
2 ^3B2 -7.7490048943
3 ^3B2 -7.7076115593
1 ^1A2 -7.6979180893
2 ^1A2 -7.4366237253
3 ^1A2 -7.4150420935
1 ^3A2 -7.6970472442
2 ^3A2 -7.4366705453
3 ^3A2 -7.4162761652
Total SCF energy: -7.9788000933
Total RSTAR energy: -8.0083905278
Total CCSD energy: -8.0158326725
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1442841 | 3.92617 | 31666.706 | 91.19 |
| ^1A1 | 2 | 0.2296928 | 6.25026 | 50411.740 | 91.46 |
| ^1A1 | 3 | 0.2481372 | 6.75216 | 54459.814 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1316132 | 3.58138 | 28885.753 | 98.75 |
| ^3A1 | 2 | 0.2164287 | 5.88932 | 47500.603 | 98.36 |
| ^3A1 | 3 | 0.2434917 | 6.62575 | 53440.251 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1800181 | 4.89854 | 39509.405 | 90.87 |
| ^1B1 | 2 | 0.2600228 | 7.07558 | 57068.404 | 91.61 |
| ^1B1 | 3 | 0.3044288 | 8.28393 | 66814.394 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1642600 | 4.46974 | 36050.900 | 98.38 |
| ^3B1 | 2 | 0.2540521 | 6.91311 | 55757.984 | 97.96 |
| ^3B1 | 3 | 0.2937265 | 7.99271 | 64465.519 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1800181 | 4.89854 | 39509.405 | 90.87 |
| ^1B2 | 2 | 0.2600228 | 7.07558 | 57068.404 | 91.61 |
| ^1B2 | 3 | 0.3044288 | 8.28393 | 66814.394 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1642600 | 4.46974 | 36050.900 | 98.38 |
| ^3B2 | 2 | 0.2540521 | 6.91311 | 55757.984 | 97.96 |
| ^3B2 | 3 | 0.2937265 | 7.99271 | 64465.519 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3031868 | 8.25013 | 66541.821 | 91.44 |
| ^1A2 | 2 | 0.5516524 | 15.01123 | 121073.714 | 65.61 |
| ^1A2 | 3 | 0.5791868 | 15.76047 | 127116.808 | 81.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3030319 | 8.24592 | 66507.804 | 97.87 |
| ^3A2 | 2 | 0.5632250 | 15.32613 | 123613.600 | 97.93 |
| ^3A2 | 3 | 0.5832299 | 15.87049 | 128004.165 | 97.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8715485423
2 ^1A1 -7.7861398825
3 ^1A1 -7.7676954977
1 ^3A1 -7.8842194982
2 ^3A1 -7.7994039981
3 ^3A1 -7.7723409698
1 ^1B1 -7.8358145758
2 ^1B1 -7.7558098888
3 ^1B1 -7.7114038894
1 ^3B1 -7.8515726836
2 ^3B1 -7.7617806021
3 ^3B1 -7.7221061514
1 ^1B2 -7.8358145758
2 ^1B2 -7.7558098888
3 ^1B2 -7.7114038894
1 ^3B2 -7.8515726836
2 ^3B2 -7.7617806021
3 ^3B2 -7.7221061514
1 ^1A2 -7.7126458267
2 ^1A2 -7.4641802377
3 ^1A2 -7.4366458714
1 ^3A2 -7.7128008162
2 ^3A2 -7.4526076645
3 ^3A2 -7.4326027791
Total SCF energy: -7.9788000933
Total RSTAR energy: -8.0158326725
Total CC3 energy: -8.0158326783
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1442841 | 3.92617 | 31666.708 | 91.19 |
| ^1A1 | 2 | 0.2296928 | 6.25026 | 50411.739 | 91.46 |
| ^1A1 | 3 | 0.2481372 | 6.75216 | 54459.816 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1316132 | 3.58138 | 28885.751 | 98.75 |
| ^3A1 | 2 | 0.2164287 | 5.88932 | 47500.605 | 98.36 |
| ^3A1 | 3 | 0.2434917 | 6.62575 | 53440.251 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1800181 | 4.89854 | 39509.405 | 90.87 |
| ^1B1 | 2 | 0.2600228 | 7.07558 | 57068.404 | 91.61 |
| ^1B1 | 3 | 0.3044288 | 8.28393 | 66814.394 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1642600 | 4.46974 | 36050.901 | 98.38 |
| ^3B1 | 2 | 0.2540521 | 6.91311 | 55757.984 | 97.96 |
| ^3B1 | 3 | 0.2937265 | 7.99271 | 64465.520 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1800181 | 4.89854 | 39509.405 | 90.87 |
| ^1B2 | 2 | 0.2600228 | 7.07558 | 57068.404 | 91.61 |
| ^1B2 | 3 | 0.3044288 | 8.28393 | 66814.394 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1642600 | 4.46974 | 36050.901 | 98.38 |
| ^3B2 | 2 | 0.2540521 | 6.91311 | 55757.984 | 97.96 |
| ^3B2 | 3 | 0.2937265 | 7.99271 | 64465.520 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3031868 | 8.25013 | 66541.821 | 91.44 |
| ^1A2 | 2 | 0.5516524 | 15.01123 | 121073.714 | 65.61 |
| ^1A2 | 3 | 0.5791868 | 15.76047 | 127116.809 | 81.37 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3030319 | 8.24592 | 66507.805 | 97.87 |
| ^3A2 | 2 | 0.5632250 | 15.32613 | 123613.601 | 97.93 |
| ^3A2 | 3 | 0.5832299 | 15.87049 | 128004.165 | 97.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8715485384
2 ^1A1 -7.7861398924
3 ^1A1 -7.7676954983
1 ^3A1 -7.8842195118
2 ^3A1 -7.7994039955
3 ^3A1 -7.7723409744
1 ^1B1 -7.8358145809
2 ^1B1 -7.7558098942
3 ^1B1 -7.7114038956
1 ^3B1 -7.8515726872
2 ^3B1 -7.7617806063
3 ^3B1 -7.7221061540
1 ^1B2 -7.8358145809
2 ^1B2 -7.7558098942
3 ^1B2 -7.7114038956
1 ^3B2 -7.8515726872
2 ^3B2 -7.7617806063
3 ^3B2 -7.7221061540
1 ^1A2 -7.7126458323
2 ^1A2 -7.4641802413
3 ^1A2 -7.4366458761
1 ^3A2 -7.7128008198
2 ^3A2 -7.4526076674
3 ^3A2 -7.4326027818
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 816.703 216.482
Date and time (Linux) : Sat Jan 18 07:30:32 2020
Host name : nazare108
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 41 seconds
Total wall time used in DALTON: 3 minutes 38 seconds
Date and time (Linux) : Sat Jan 18 07:30:32 2020
Host name : nazare108
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