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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-25.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 07:35:24 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 -0.31400996 Isotope 1
1 : 0.00000000 0.00000000 2.18599004 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 -0.3140099553
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.542324 0.000000 1.000000 0.000000
IC 1.542324 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 327673.72 MHz ( 10.930019 cm-1)
@ Nuclear repulsion energy : 1.200000000000 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 1.24396018 3.16183119 10.54673360
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.91 seconds
Total CPU time used in HERMIT: 2.13 seconds
Total wall time used in HERMIT: 0.54 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
-2.492609 -0.579178 -0.165884 -0.066328
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 07:35:25 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.84 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -7.93635249978 7.32D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.951637
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97076810666 1.45D-01 -3.44D-02 2 0 0 0
Virial theorem: -V/T = 1.977020
@ MULPOP Li 0.35; H -0.35;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.97340705089 2.56D-02 -2.64D-03 2 0 0 0
Virial theorem: -V/T = 1.980952
@ MULPOP Li 0.25; H -0.25;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.97355525723 4.84D-03 -1.48D-04 2 0 0 0
Virial theorem: -V/T = 1.981341
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 5 -7.97356496500 1.14D-03 -9.71D-06 2 0 0 0
Virial theorem: -V/T = 1.981338
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 6 -7.97356569712 2.50D-04 -7.32D-07 2 0 0 0
Virial theorem: -V/T = 1.981352
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 7 -7.97356573542 3.53D-05 -3.83D-08 2 0 0 0
Virial theorem: -V/T = 1.981359
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 8 -7.97356573599 2.76D-06 -5.72D-10 2 0 0 0
Virial theorem: -V/T = 1.981360
@ MULPOP Li 0.23; H -0.23;
-----------------------------------------------------------------------------
@ 9 -7.97356573599 3.60D-07 -2.41D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.973565735991 3.60D-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 -2.42405166 -0.31525321 -0.00098790 0.05173145 0.05813163
0.14626912 0.16970089 0.17984333 0.20903595 0.35202626
0.39013172 0.42821814 0.46083253 0.51031937 0.51909726
0.67694776 0.79387894 0.84036970 0.97102735 0.99970785
1.16470211 1.23415680
2 B1 0.03072896 0.10294300 0.17675514 0.28431472 0.45869450
0.49165923 0.49192761 0.66240899 0.99331385 1.06323486
1.24934342 1.27714526 1.35404306 1.46734654 1.52980442
1.97723824 2.46603625 3.31777058 4.35786338 5.05503366
3 B2 0.03072896 0.10294300 0.17675514 0.28431472 0.45869450
0.49165923 0.49192761 0.66240899 0.99331385 1.06323486
1.24934342 1.27714526 1.35404306 1.46734654 1.52980442
1.97723824 2.46603625 3.31777058 4.35786338 5.05503366
4 A2 0.16970089 0.46083253 0.51031937 0.99970785 1.23415680
1.24762846 1.35838799 1.98181100 2.77511636 6.35549430
8.68451333
E(LUMO) : -0.00098790 au (symmetry 1)
- E(HOMO) : -0.31525321 au (symmetry 1)
------------------------------------------
gap : 0.31426530 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.391 0.395
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.973565735991
@ Nuclear repulsion: 1.200000000000
@ Electronic energy: -9.173565735991
@ Final gradient norm: 0.000000360168
Date and time (Linux) : Sat Jan 18 07:35:25 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0017 -0.0117 0.0035 0.0582 -0.0137 0.0527 -0.0000
2 Li :s 0.0106 0.2181 0.0771 0.0380 0.0790 0.1167 -0.0000
3 Li :s 0.0040 0.0965 10.1923 25.3098 -27.3353 30.7680 -0.0000
4 Li :s -0.0138 0.3814 -17.4983 -47.1195 45.6168 -54.0682 0.0000
5 Li :s 0.0006 0.0163 2.5193 5.1698 -4.3075 3.8453 -0.0000
6 Li :pz -0.0216 0.0899 -0.0370 0.0073 -0.0327 0.0155 -0.0000
7 Li :pz -0.0082 0.1728 0.2831 -1.2618 -1.9098 -1.1624 0.0000
8 Li :pz -0.0004 0.0581 0.0775 -0.8755 -1.8323 -0.9713 0.0000
9 Li :pz -0.0000 0.0035 -0.5370 1.0402 1.3034 0.5771 -0.0000
10 Li :dxx -0.0002 -0.0038 -0.0326 -0.0146 0.0761 -0.1933 -0.4071
11 Li :dyy -0.0002 -0.0038 -0.0326 -0.0146 0.0761 -0.1933 0.4071
12 Li :dzz -0.0080 0.0182 0.0515 -0.2921 -0.2486 0.0416 0.0000
13 Li :dxx -0.0022 -0.0220 0.1213 0.2365 -0.1690 1.1042 1.8267
14 Li :dyy -0.0022 -0.0220 0.1213 0.2365 -0.1690 1.1042 -1.8267
15 Li :dzz 0.0009 -0.0176 -0.0500 0.7194 0.1933 -0.9125 0.0000
16 Li :dxx 0.0020 -0.0352 1.8875 5.2268 -4.9571 5.8191 -0.9075
17 Li :dyy 0.0020 -0.0352 1.8875 5.2268 -4.9571 5.8191 0.9075
18 Li :dzz 0.0011 -0.0258 2.0063 4.9024 -5.2278 7.1299 -0.0000
19 Li :fxxz 0.0002 -0.0019 -0.0151 0.0549 0.0735 0.0687 -0.0137
20 Li :fyyz 0.0002 -0.0019 -0.0151 0.0549 0.0735 0.0687 0.0137
21 Li :fzzz -0.0033 0.0064 0.0060 -0.0215 -0.0389 -0.0340 0.0000
22 Li :fxxz 0.0006 -0.0070 -0.0394 0.1416 0.2124 0.2185 0.0415
23 Li :fyyz 0.0006 -0.0070 -0.0394 0.1416 0.2124 0.2185 -0.0415
24 Li :fzzz -0.0000 -0.0047 -0.0252 0.0971 0.1428 0.1854 -0.0000
25 Li :g500 0.0003 0.0004 -0.0074 0.0016 0.0149 -0.0607 -0.1390
26 Li :g500 0.0006 0.0008 -0.0149 0.0033 0.0297 -0.1214 0.0000
27 Li :g500 -0.0000 0.0018 0.0031 -0.0496 -0.0210 0.0157 -0.1393
28 Li :g500 0.0003 0.0004 -0.0074 0.0016 0.0149 -0.0607 0.1390
29 Li :g500 -0.0000 0.0018 0.0031 -0.0496 -0.0210 0.0157 0.1393
30 Li :g500 -0.0010 0.0032 0.0155 -0.0680 -0.0614 0.0574 0.0000
31 H :s 0.0197 0.8137 -0.1207 -0.0731 -0.1073 0.1548 0.0000
32 H :s -0.0021 -0.0321 0.0122 -0.0361 -0.0472 -0.0900 0.0000
33 H :s 0.0327 -0.1873 -0.2681 1.0610 1.5413 1.5107 -0.0000
34 H :s -0.0017 0.0080 -0.2416 0.6908 1.0782 -1.0605 0.0000
35 H :pz 0.0005 0.0031 0.0049 -0.0117 -0.0205 0.0344 -0.0000
36 H :pz -0.0046 -0.0208 -0.0186 0.0475 0.0820 -0.1314 0.0000
37 H :pz -0.0129 0.0088 0.0990 -0.3484 -0.5193 -0.3602 0.0000
41 H :dxx -0.0002 0.0021 0.0006 -0.0081 -0.0085 -0.0266 0.0005
42 H :dyy -0.0002 0.0021 0.0006 -0.0081 -0.0085 -0.0266 -0.0005
43 H :dzz 0.0011 0.0049 -0.0029 0.0088 0.0123 0.0090 -0.0000
44 H :fxxz 0.0004 0.0018 0.0016 -0.0040 -0.0071 0.0126 -0.0001
45 H :fyyz 0.0004 0.0018 0.0016 -0.0040 -0.0071 0.0126 0.0001
46 H :fzzz 0.0002 0.0013 0.0019 -0.0049 -0.0082 0.0120 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0643 -0.0597 -0.1735 0.1014 0.0128
2 Li :s -0.2901 -0.0668 -0.2209 0.3522 0.2294
3 Li :s -59.7284 10.6126 -35.3030 -52.2878 -40.7257
4 Li :s 101.4247 -6.5294 57.9260 91.9758 69.1446
5 Li :s -6.6490 0.0342 -2.6121 -4.6342 -3.2718
6 Li :pz 0.0354 -0.1046 -0.1104 0.0072 0.0104
7 Li :pz -0.8847 4.9175 4.7532 -2.9177 -1.1458
8 Li :pz -0.4776 4.8901 -1.6554 1.3818 -0.9300
9 Li :pz 0.2034 -1.2902 0.0018 -0.1811 0.2510
10 Li :dxx -0.0235 -0.1499 -0.0246 0.0956 -0.5223
11 Li :dyy -0.0235 -0.1499 -0.0246 0.0956 -0.5223
12 Li :dzz 0.0555 0.7919 1.3179 -1.4644 0.4700
13 Li :dxx 0.1869 0.1957 -0.8530 -0.1682 2.5330
14 Li :dyy 0.1869 0.1957 -0.8530 -0.1682 2.5330
15 Li :dzz -0.9898 -1.3892 -1.7472 4.4524 -2.9154
16 Li :dxx -11.9530 0.6077 -7.2612 -11.1155 -9.1008
17 Li :dyy -11.9530 0.6077 -7.2612 -11.1155 -9.1008
18 Li :dzz -11.2621 2.5375 -9.2747 -11.1007 -7.9834
19 Li :fxxz 0.0508 -0.1732 -0.3543 0.1704 0.0433
20 Li :fyyz 0.0508 -0.1732 -0.3543 0.1704 0.0433
21 Li :fzzz -0.0365 0.0656 0.2526 -0.1393 -0.0333
22 Li :fxxz 0.1790 -0.5230 -1.0077 0.4829 0.1793
23 Li :fyyz 0.1790 -0.5230 -1.0077 0.4829 0.1793
24 Li :fzzz 0.1371 -0.2717 -0.9725 0.3994 0.2029
25 Li :g500 -0.0283 -0.0428 -0.0050 0.0281 -0.1913
26 Li :g500 -0.0565 -0.0857 -0.0099 0.0562 -0.3826
27 Li :g500 0.0164 0.0953 0.1605 -0.3481 0.0132
28 Li :g500 -0.0283 -0.0428 -0.0050 0.0281 -0.1913
29 Li :g500 0.0164 0.0953 0.1605 -0.3481 0.0132
30 Li :g500 0.0262 0.1984 0.2775 -0.4405 0.1920
31 H :s 0.0194 -0.3546 0.2413 0.1885 -0.2098
32 H :s -0.0491 0.1183 0.3317 -0.1366 -0.0470
33 H :s 1.2031 -3.3798 -8.2017 4.1847 0.9613
34 H :s -0.3263 -7.0351 11.6732 -5.7338 0.7139
35 H :pz 0.0101 0.1192 -0.2073 0.0712 0.0045
36 H :pz -0.0328 -0.4491 0.7757 -0.2578 -0.0346
37 H :pz -0.3173 1.4141 1.7356 -0.9372 -0.3429
41 H :dxx -0.0117 0.0091 0.1049 -0.0334 -0.0142
42 H :dyy -0.0117 0.0091 0.1049 -0.0334 -0.0142
43 H :dzz 0.0050 -0.0464 0.0038 -0.0111 0.0175
44 H :fxxz 0.0037 0.0423 -0.0799 0.0302 0.0008
45 H :fyyz 0.0037 0.0423 -0.0799 0.0302 0.0008
46 H :fzzz 0.0032 0.0458 -0.0762 0.0266 0.0016
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0181 -0.0683 -0.0244 -0.1013 0.0171 0.0348 0.0000
2 Li :px 0.1769 0.2933 -0.0233 -1.6501 0.1176 0.2096 -0.0000
3 Li :px -0.4930 -2.1347 -0.2920 2.8178 -0.1331 0.0303 -0.0000
4 Li :px 1.2414 1.3197 0.1145 -0.9711 0.0385 -0.0152 0.0000
5 Li :dxz -0.0852 0.1047 -0.8075 -0.0800 -1.5456 -1.0252 0.0000
6 Li :dxz 0.3722 -0.4593 3.6408 0.4893 7.0887 4.9556 -0.0000
7 Li :dxz -0.1838 0.3241 -1.7688 -0.0665 -1.5481 -0.9557 -0.0000
8 Li :fxxx -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 0.0821
9 Li :fxyy -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 -0.2462
10 Li :fxzz -0.0114 -0.0301 -0.0248 0.0956 0.1136 -0.1875 -0.0000
11 Li :fxxx 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 -0.2631
12 Li :fxyy 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 0.7893
13 Li :fxzz 0.0277 0.0591 0.0890 -0.2404 -0.5298 0.7480 0.0000
14 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 0.0067
15 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 -0.0200
16 Li :g500 -0.0291 0.0345 -0.2726 -0.0319 -0.5536 -0.3363 -0.0000
17 H :px -0.0055 -0.0051 -0.0431 0.0268 0.1105 -0.2706 -0.0000
18 H :px 0.0229 0.0132 0.1507 -0.1095 -0.4065 1.0386 0.0000
19 H :px -0.0010 -0.0066 -0.0942 0.0169 0.3187 -0.6287 0.0000
21 H :dxz -0.0020 -0.0027 -0.0038 0.0143 0.0230 -0.0324 -0.0000
22 H :fxxx -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 -0.0003
23 H :fxyy -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 0.0008
24 H :fxzz -0.0024 -0.0018 -0.0165 0.0106 0.0368 -0.1004 -0.0000
Orbital 8 9 10
1 Li :px 0.3338 -0.0283 0.0538
2 Li :px -0.1705 0.3007 1.5644
3 Li :px 2.3518 -0.1027 -0.0704
4 Li :px -0.6355 0.0218 0.0150
5 Li :dxz -0.1003 -2.9702 0.9018
6 Li :dxz 0.2116 11.5612 -1.8070
7 Li :dxz -0.0061 -1.4263 0.3047
8 Li :fxxx 0.1691 -0.0096 0.0034
9 Li :fxyy 0.1691 -0.0096 0.0034
10 Li :fxzz 0.2029 0.1136 0.0410
11 Li :fxxx -0.4774 -0.0173 -0.2013
12 Li :fxyy -0.4774 -0.0173 -0.2013
13 Li :fxzz -0.5244 0.1382 0.5267
14 Li :g500 -0.0328 -1.0249 0.3445
15 Li :g500 -0.0328 -1.0249 0.3445
16 Li :g500 -0.0264 -1.0426 0.3091
17 H :px 0.0676 -0.3643 -1.0774
18 H :px -0.2467 1.3206 4.0037
19 H :px 0.0882 -1.0039 -3.4170
21 H :dxz 0.0208 0.0245 0.0442
22 H :fxxx 0.0248 -0.1322 -0.3978
23 H :fxyy 0.0248 -0.1322 -0.3978
24 H :fxzz 0.0260 -0.1391 -0.3983
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0181 -0.0683 -0.0244 -0.1013 0.0171 0.0348 -0.0000
2 Li :py 0.1769 0.2933 -0.0233 -1.6501 0.1176 0.2096 0.0000
3 Li :py -0.4930 -2.1347 -0.2920 2.8178 -0.1331 0.0303 -0.0000
4 Li :py 1.2414 1.3197 0.1145 -0.9711 0.0385 -0.0152 0.0000
5 Li :dyz -0.0852 0.1047 -0.8075 -0.0800 -1.5456 -1.0252 0.0000
6 Li :dyz 0.3722 -0.4593 3.6408 0.4893 7.0887 4.9556 -0.0000
7 Li :dyz -0.1838 0.3241 -1.7688 -0.0665 -1.5481 -0.9557 0.0000
8 Li :fxxy -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 -0.2462
9 Li :fyyy -0.0088 -0.0291 0.0035 0.0732 -0.0422 0.0654 0.0821
10 Li :fyzz -0.0114 -0.0301 -0.0248 0.0956 0.1136 -0.1875 -0.0000
11 Li :fxxy 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 0.7893
12 Li :fyyy 0.0230 0.0675 -0.0138 -0.1940 0.1293 -0.2054 -0.2631
13 Li :fyzz 0.0277 0.0591 0.0890 -0.2404 -0.5298 0.7480 0.0000
14 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 -0.0200
15 Li :g500 -0.0288 0.0361 -0.2757 -0.0336 -0.5454 -0.3512 0.0067
16 Li :g500 -0.0291 0.0345 -0.2726 -0.0319 -0.5536 -0.3363 0.0000
17 H :py -0.0055 -0.0051 -0.0431 0.0268 0.1105 -0.2706 -0.0000
18 H :py 0.0229 0.0132 0.1507 -0.1095 -0.4065 1.0386 0.0000
19 H :py -0.0010 -0.0066 -0.0942 0.0169 0.3187 -0.6287 -0.0000
21 H :dyz -0.0020 -0.0027 -0.0038 0.0143 0.0230 -0.0324 0.0000
22 H :fxxy -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 0.0008
23 H :fyyy -0.0022 -0.0016 -0.0155 0.0105 0.0414 -0.1026 -0.0003
24 H :fyzz -0.0024 -0.0018 -0.0165 0.0106 0.0368 -0.1004 0.0000
Orbital 8 9 10
1 Li :py 0.3338 -0.0283 0.0538
2 Li :py -0.1705 0.3007 1.5644
3 Li :py 2.3518 -0.1027 -0.0704
4 Li :py -0.6355 0.0218 0.0150
5 Li :dyz -0.1003 -2.9702 0.9018
6 Li :dyz 0.2116 11.5612 -1.8070
7 Li :dyz -0.0061 -1.4263 0.3047
8 Li :fxxy 0.1691 -0.0096 0.0034
9 Li :fyyy 0.1691 -0.0096 0.0034
10 Li :fyzz 0.2029 0.1136 0.0410
11 Li :fxxy -0.4774 -0.0173 -0.2013
12 Li :fyyy -0.4774 -0.0173 -0.2013
13 Li :fyzz -0.5244 0.1382 0.5267
14 Li :g500 -0.0328 -1.0249 0.3445
15 Li :g500 -0.0328 -1.0249 0.3445
16 Li :g500 -0.0264 -1.0426 0.3091
17 H :py 0.0676 -0.3643 -1.0774
18 H :py -0.2467 1.3206 4.0037
19 H :py 0.0882 -1.0039 -3.4170
21 H :dyz 0.0208 0.0245 0.0442
22 H :fxxy 0.0248 -0.1322 -0.3978
23 H :fyyy 0.0248 -0.1322 -0.3978
24 H :fyzz 0.0260 -0.1391 -0.3983
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8141 -1.6818 -0.8362 3.0876 -0.0597 -0.0000 0.2499
2 Li :dxy 3.6535 7.7759 3.9174 -11.5014 0.2933 0.0000 -0.8809
3 Li :dxy -1.8150 -1.6486 -0.7615 1.4394 -0.0363 -0.0000 0.0924
4 Li :fxyz -0.0274 0.1656 -0.3773 -0.1425 -0.2559 -0.0000 1.5884
5 Li :fxyz 0.0830 -0.6014 1.1398 0.0820 0.2355 0.0000 -1.0025
6 Li :g500 -0.2781 -0.5875 -0.2886 1.0738 -0.1387 0.2887 0.0636
7 Li :g500 -0.2781 -0.5875 -0.2886 1.0738 -0.1387 -0.2887 0.0636
8 Li :g500 -0.2785 -0.5742 -0.3266 1.0836 0.6523 0.0000 0.2271
9 H :dxy -0.0003 0.0000 -0.0010 0.0015 0.0205 -0.0000 0.0089
10 H :dxy 0.0010 -0.0023 0.0177 -0.0045 -0.1367 -0.0000 -0.0552
11 H :fxyz -0.0002 0.0037 -0.0070 -0.0019 0.0165 0.0000 0.0192
Orbital 8 9 10
1 Li :dxy -0.8196 -0.2771 0.1275
2 Li :dxy 9.9040 0.4147 0.1831
3 Li :dxy -0.9559 -0.0277 -0.0120
4 Li :fxyz -0.0059 -0.6298 0.2628
5 Li :fxyz -0.0055 0.1320 -0.1577
6 Li :g500 -1.0936 -0.0010 -0.0353
7 Li :g500 -1.0936 -0.0010 -0.0353
8 Li :g500 -1.1023 -0.3991 0.0270
9 H :dxy -0.0032 -0.1600 -0.0714
10 H :dxy 0.0279 1.4120 -0.1035
11 H :fxyz 0.0015 0.0071 1.0173
Total CPU time used in SIRIUS : 1.48 seconds
Total wall time used in SIRIUS : 0.42 seconds
Date and time (Linux) : Sat Jan 18 07:35:25 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -8.0328000084272162
Iter. 1: Coupled cluster CC2 energy : -8.0327968090997004
Iter. 2: Coupled cluster CC2 energy : -8.0329005767078865
Iter. 3: Coupled cluster CC2 energy : -8.0329036779332537
Iter. 4: Coupled cluster CC2 energy : -8.0329008226650735
Iter. 5: Coupled cluster CC2 energy : -8.0329012361217664
Iter. 6: Coupled cluster CC2 energy : -8.0329013187149698
Iter. 7: Coupled cluster CC2 energy : -8.0329012828320412
Iter. 8: Coupled cluster CC2 energy : -8.0329012868590564
CC2 energy converged to within 0.10D-07 is -8.032901286859
Final 2-norm of the CC vector function: 4.96261579D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9735657360
Total MP2 energy: -8.0328000084
Total CC2 energy: -8.0329012869
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1531596252 4.1676854070
2 0.2385957843 6.4925215578
3 0.2554353944 6.9507506588
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.879741661651956
@@ 1 2 -7.794305502546087
@@ 1 3 -7.777465892423470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1311 %
Double Excitation Contribution : 3.8689 %
||T1||/||T2|| : 4.9847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.835618 |
| 1 1 | 3 2 | 47 | | 0.453850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.069194 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.096534 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058267 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.064160 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.043515 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.040368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7934 %
Double Excitation Contribution : 4.2066 %
||T1||/||T2|| : 4.7720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.206137 |
| 1 1 | 2 2 | 46 | | 0.915020 |
| 1 1 | 6 2 | 50 | | 0.209236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.083487 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.052729 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.062238 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.070325 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.088342 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.059652 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.044389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1083 %
Double Excitation Contribution : 3.8917 %
||T1||/||T2|| : 4.9695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.464349 |
| 1 1 | 3 2 | 47 | | 0.802771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.049803 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.042226 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.041342 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.053729 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.062776 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.062856 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.075659 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.046531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.196070
Printed all double excitations greater than 0.039455
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1355334999 3.6880541396
2 0.2227803872 6.0621627109
3 0.2502705974 6.8102093832
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.897367786942322
@@ 1 2 -7.810120899646345
@@ 1 3 -7.782630689426288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.0077 % / 0.5131 %
||T1||/||T2|| : 13.8204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.795854 |
| 1 1 | 3 2 | 47 | | 0.506053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017034 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025493 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.025527 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.020999 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.018910 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.015847 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.015081 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.014494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2742 %
Double Excitation Contribution (+/-): 0.0032 % / 0.7226 %
||T1||/||T2|| : 11.6953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.863917 |
| 1 1 | 4 2 | 48 | | -0.249412 |
| 1 1 | 7 2 | 51 | | 0.293587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035138 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026469 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026500 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.032934 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.027214 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.021391 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.017851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8810 %
Double Excitation Contribution (+/-): 0.0049 % / 1.1142 %
||T1||/||T2|| : 9.4001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.574301 |
| 1 1 | 3 2 | 47 | | 0.713520 |
| 1 1 | 6 2 | 50 | | -0.264638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.056956 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.029327 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033812 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025414 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.024753 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.025731 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.021814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021157
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1895048541 5.1566893952
2 0.2678520913 7.2886261673
3 0.3147933070 8.5659616236
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.843396432734947
@@ 2 2 -7.765049195578849
@@ 2 3 -7.718107979854515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5478 %
Double Excitation Contribution : 4.4522 %
||T1||/||T2|| : 4.6326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.758951 |
| 2 1 | 2 2 | 26 | | -0.561174 |
| 2 1 | 3 2 | 27 | | -0.195832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068277 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.060735 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063293 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062769 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.045949 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.050382 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.045506 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5999 %
Double Excitation Contribution : 4.4001 %
||T1||/||T2|| : 4.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.603978 |
| 2 1 | 2 2 | 26 | | 0.719058 |
| 2 1 | 4 2 | 28 | | 0.255965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057348 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047229 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.045707 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.051705 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061347 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.042901 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.057835 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059206 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054140 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057991 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195550
Printed all double excitations greater than 0.041953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9628 %
Double Excitation Contribution : 4.0372 %
||T1||/||T2|| : 4.8754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.948649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062238 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.049531 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.060106 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.068321 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088402 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.058775 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050085 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.041679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040186
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704582374 4.6384045884
2 0.2608613944 7.0983996290
3 0.3031329774 8.2486679151
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.862443049504509
@@ 2 2 -7.772039892443850
@@ 2 3 -7.729768309445422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4428 %
Double Excitation Contribution (+/-): 0.0058 % / 0.5515 %
||T1||/||T2|| : 13.3587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.666111 |
| 2 1 | 2 2 | 26 | | -0.610363 |
| 2 1 | 3 2 | 27 | | -0.319946 |
| 2 1 | 4 2 | 28 | | -0.231978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.021049 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.020177 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020614 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024385 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017872 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9606 %
Double Excitation Contribution (+/-): 0.0044 % / 1.0350 %
||T1||/||T2|| : 9.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.731070 |
| 2 1 | 2 2 | 26 | | 0.568867 |
| 2 1 | 3 2 | 27 | | 0.216603 |
| 2 1 | 4 2 | 28 | | 0.260421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033414 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.020997 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.032421 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031691 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037223 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026736 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021925 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1694 %
Double Excitation Contribution (+/-): 0.0044 % / 0.8262 %
||T1||/||T2|| : 10.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.407027 |
| 2 1 | 3 2 | 27 | | 0.880978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018818 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021098 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031814 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.029078 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027300 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029272 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1895048541 5.1566893952
2 0.2678520913 7.2886261673
3 0.3147933070 8.5659616236
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.843396432734941
@@ 3 2 -7.765049195578840
@@ 3 3 -7.718107979854508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5478 %
Double Excitation Contribution : 4.4522 %
||T1||/||T2|| : 4.6326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.758951 |
| 3 1 | 2 2 | 26 | | -0.561174 |
| 3 1 | 3 2 | 27 | | -0.195832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068277 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.060735 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063293 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062769 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.045949 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.050382 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.045506 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.045810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5999 %
Double Excitation Contribution : 4.4001 %
||T1||/||T2|| : 4.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.603978 |
| 3 1 | 2 2 | 26 | | 0.719058 |
| 3 1 | 4 2 | 28 | | 0.255965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057348 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.047229 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.045707 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.051705 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061347 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.042901 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.057835 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059206 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054140 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057991 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195550
Printed all double excitations greater than 0.041953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9628 %
Double Excitation Contribution : 4.0372 %
||T1||/||T2|| : 4.8754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.948649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062238 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.049531 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.060106 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.068321 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.088402 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.058775 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050085 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.041679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040186
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1704582374 4.6384045884
2 0.2608613944 7.0983996290
3 0.3031329774 8.2486679151
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.862443049504509
@@ 3 2 -7.772039892443846
@@ 3 3 -7.729768309445417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4428 %
Double Excitation Contribution (+/-): 0.0058 % / 0.5515 %
||T1||/||T2|| : 13.3587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.666111 |
| 3 1 | 2 2 | 26 | | -0.610363 |
| 3 1 | 3 2 | 27 | | -0.319946 |
| 3 1 | 4 2 | 28 | | -0.231978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.021049 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.020177 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020614 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.024385 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017872 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9606 %
Double Excitation Contribution (+/-): 0.0044 % / 1.0350 %
||T1||/||T2|| : 9.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.731070 |
| 3 1 | 2 2 | 26 | | 0.568867 |
| 3 1 | 3 2 | 27 | | 0.216603 |
| 3 1 | 4 2 | 28 | | 0.260421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033414 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.020997 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.032421 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.031691 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037223 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.026736 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021925 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.021015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1694 %
Double Excitation Contribution (+/-): 0.0044 % / 0.8262 %
||T1||/||T2|| : 10.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.407027 |
| 3 1 | 3 2 | 27 | | 0.880978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018818 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.021098 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031814 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.029078 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027300 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029272 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3123769728 8.5002098250
2 0.5730082304 15.5923471142
3 0.5950962153 16.1933917568
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.720524314066956
@@ 4 2 -7.459893056411295
@@ 4 3 -7.437805071546425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6201 %
Double Excitation Contribution : 4.3799 %
||T1||/||T2|| : 4.6724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.967519 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.079743 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.046759 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.072471 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.079074 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.078243 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.058730 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043210 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.045770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0997 %
Double Excitation Contribution : 4.9003 %
||T1||/||T2|| : 4.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.798055 |
| 4 1 | 3 2 | 14 | | 0.536888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.045642 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.061470 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.058665 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058064 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057691 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.044397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195038
Printed all double excitations greater than 0.044273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6555 %
Double Excitation Contribution : 4.3445 %
||T1||/||T2|| : 4.6923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.552291 |
| 4 1 | 3 2 | 14 | | 0.803246 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.044340 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.048661 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.044872 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.042767 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.047968 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | -0.045813 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.052184 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059829 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.042910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041687
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3132374291 8.5236240311
2 0.5729145590 15.5897981847
3 0.5938375950 16.1591429566
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.719663857798825
@@ 4 2 -7.459986727850342
@@ 4 3 -7.439063691830776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1176 %
Double Excitation Contribution (+/-): 0.0040 % / 0.8784 %
||T1||/||T2|| : 10.5988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.984034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.035554 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.021791 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.033391 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.033997 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038828 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.028212 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022097 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.022506 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.019790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2102 %
Double Excitation Contribution (+/-): 0.0046 % / 0.7852 %
||T1||/||T2|| : 11.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.740849 |
| 4 1 | 3 2 | 14 | | 0.644068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.025766 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.023893 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025023 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025397 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018561 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1956 %
Double Excitation Contribution (+/-): 0.0047 % / 0.7998 %
||T1||/||T2|| : 11.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.653095 |
| 4 1 | 3 2 | 14 | | 0.747831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024876 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.023187 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023762 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024720 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022672 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.021516 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.020999 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023621 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.018684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017938
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0329012868590564
Iter. 1: Coupled cluster CCSD energy : -8.0413504072364628
Iter. 2: Coupled cluster CCSD energy : -8.0445380253979835
Iter. 3: Coupled cluster CCSD energy : -8.0445319927719723
Iter. 4: Coupled cluster CCSD energy : -8.0445001390159394
Iter. 5: Coupled cluster CCSD energy : -8.0445258197068661
Iter. 6: Coupled cluster CCSD energy : -8.0445336621988819
Iter. 7: Coupled cluster CCSD energy : -8.0445323118507872
Iter. 8: Coupled cluster CCSD energy : -8.0445326398395078
Iter. 9: Coupled cluster CCSD energy : -8.0445326489961086
CCSD energy converged to within 0.10D-07 is -8.044532648996
Final 2-norm of the CC vector function: 8.90458783D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9735657360
Total RSTAR energy: -8.0329012869
Total CCSD energy: -8.0445326490
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1446646265 3.9365247344
2 0.2318911055 6.3100779675
3 0.2499786615 6.8022654025
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.899868022453918
@@ 1 2 -7.812641543462963
@@ 1 3 -7.794553987491459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5913 %
Double Excitation Contribution : 8.4087 %
||T1||/||T2|| : 3.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.809591 |
| 1 1 | 3 2 | 47 | | 0.451732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.080181 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.124600 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083708 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100158 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063352 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.071335 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.191407
Printed all double excitations greater than 0.057995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7288 %
Double Excitation Contribution : 8.2712 %
||T1||/||T2|| : 3.3302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.899117 |
| 1 1 | 6 2 | 50 | | 0.206527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098522 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.086598 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.093299 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123715 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086858 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.062324 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.078573 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.062632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191550
Printed all double excitations greater than 0.057520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6818 %
Double Excitation Contribution : 7.3182 %
||T1||/||T2|| : 3.5587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.481244 |
| 1 1 | 3 2 | 47 | | 0.777923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.058218 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.076895 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.079365 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.108638 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065335 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.065781 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.063351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.192543
Printed all double excitations greater than 0.054104
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1319032549 3.5892701488
2 0.2185437037 5.9468766867
3 0.2455890697 6.6828185323
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.912629394051796
@@ 1 2 -7.825988945343879
@@ 1 3 -7.798943579335287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7779 %
Double Excitation Contribution (+/-): 0.0103 % / 1.2117 %
||T1||/||T2|| : 8.9905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.799610 |
| 1 1 | 3 2 | 47 | | 0.503270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022704 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033995 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039145 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031657 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028975 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028007 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.025971 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4080 %
Double Excitation Contribution (+/-): 0.0035 % / 1.5885 %
||T1||/||T2|| : 7.8623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.872160 |
| 1 1 | 4 2 | 48 | | -0.244276 |
| 1 1 | 6 2 | 50 | | 0.201420 |
| 1 1 | 7 2 | 51 | | 0.284827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044275 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039583 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035141 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047896 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037862 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029759 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.036763 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.029854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9850 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0094 %
||T1||/||T2|| : 6.9734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.570202 |
| 1 1 | 3 2 | 47 | | 0.719525 |
| 1 1 | 6 2 | 50 | | -0.261249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064581 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033612 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.045824 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.031010 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035831 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028390
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812901833 4.9331568318
2 0.2618816486 7.1261621565
3 0.3068139161 8.3488313528
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863242465678020
@@ 2 2 -7.782651000436055
@@ 2 3 -7.737718732863649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1910 %
Double Excitation Contribution : 8.8090 %
||T1||/||T2|| : 3.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.729337 |
| 2 1 | 2 2 | 26 | | -0.557990 |
| 2 1 | 3 2 | 27 | | -0.202632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076901 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.076303 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076313 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091047 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063873 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060099 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061222 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063228 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061657 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062300 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.065665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190988
Printed all double excitations greater than 0.059360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9016 %
Double Excitation Contribution : 8.0984 %
||T1||/||T2|| : 3.3687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.609970 |
| 2 1 | 2 2 | 26 | | 0.687973 |
| 2 1 | 4 2 | 28 | | 0.254494 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059653 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.058664 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.059669 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081798 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060302 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069798 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.072760 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069705 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081928 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057257 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191731
Printed all double excitations greater than 0.056915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6873 %
Double Excitation Contribution : 8.3127 %
||T1||/||T2|| : 3.3211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086081 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059541 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.089069 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093012 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126869 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086885 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065173 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085066 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191507
Printed all double excitations greater than 0.057663
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648772889 4.4865392564
2 0.2558750171 6.9627133993
3 0.2964052876 8.0655981625
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.879655360071173
@@ 2 2 -7.788657631922250
@@ 2 3 -7.748127361403558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0078 % / 1.5468 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.666541 |
| 2 1 | 2 2 | 26 | | -0.609608 |
| 2 1 | 3 2 | 27 | | -0.310691 |
| 2 1 | 4 2 | 28 | | -0.228876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030256 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.030584 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030319 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038308 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027324 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025643 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025313 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.025621 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025404 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0198 %
Double Excitation Contribution (+/-): 0.0053 % / 1.9750 %
||T1||/||T2|| : 7.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.722219 |
| 2 1 | 2 2 | 26 | | 0.575618 |
| 2 1 | 3 2 | 27 | | 0.201319 |
| 2 1 | 4 2 | 28 | | 0.266530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036515 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037919 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036957 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048982 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035763 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033636 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0838 %
Double Excitation Contribution (+/-): 0.0049 % / 1.9113 %
||T1||/||T2|| : 7.1544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.379556 |
| 2 1 | 3 2 | 27 | | 0.886553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.027814 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044084 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043243 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039453 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049009 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037844 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031191 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034014 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027686
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1812901833 4.9331568318
2 0.2618816486 7.1261621565
3 0.3068139161 8.3488313528
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863242465678021
@@ 3 2 -7.782651000436055
@@ 3 3 -7.737718732863636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1910 %
Double Excitation Contribution : 8.8090 %
||T1||/||T2|| : 3.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.729337 |
| 3 1 | 2 2 | 26 | | -0.557990 |
| 3 1 | 3 2 | 27 | | -0.202632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076901 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.076303 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076313 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091047 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063873 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060099 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061222 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063228 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061657 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062300 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.065665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190988
Printed all double excitations greater than 0.059360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9016 %
Double Excitation Contribution : 8.0984 %
||T1||/||T2|| : 3.3687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.609970 |
| 3 1 | 2 2 | 26 | | 0.687973 |
| 3 1 | 4 2 | 28 | | 0.254494 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059653 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.058664 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.059669 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081798 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060302 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069798 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.072760 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069705 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081928 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057257 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191731
Printed all double excitations greater than 0.056915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6873 %
Double Excitation Contribution : 8.3127 %
||T1||/||T2|| : 3.3211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086081 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059541 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.089069 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093012 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126869 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086885 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065173 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085066 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191507
Printed all double excitations greater than 0.057663
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648772889 4.4865392564
2 0.2558750171 6.9627133993
3 0.2964052876 8.0655981625
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.879655360071173
@@ 3 2 -7.788657631922251
@@ 3 3 -7.748127361403547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4454 %
Double Excitation Contribution (+/-): 0.0078 % / 1.5468 %
||T1||/||T2|| : 7.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.666541 |
| 3 1 | 2 2 | 26 | | -0.609608 |
| 3 1 | 3 2 | 27 | | -0.310691 |
| 3 1 | 4 2 | 28 | | -0.228876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030256 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.030584 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030319 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038308 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027324 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025643 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025313 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.025621 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025404 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0198 %
Double Excitation Contribution (+/-): 0.0053 % / 1.9750 %
||T1||/||T2|| : 7.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.722219 |
| 3 1 | 2 2 | 26 | | 0.575618 |
| 3 1 | 3 2 | 27 | | 0.201319 |
| 3 1 | 4 2 | 28 | | 0.266530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036515 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.037919 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036957 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.048982 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035763 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033636 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0838 %
Double Excitation Contribution (+/-): 0.0049 % / 1.9113 %
||T1||/||T2|| : 7.1544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.379556 |
| 3 1 | 3 2 | 27 | | 0.886553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.027814 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044084 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043243 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039453 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049009 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037844 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031191 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034014 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027686
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3055360536 8.3140589458
2 0.5546444766 15.0926439515
3 0.5817113817 15.8291719076
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.738996595347606
@@ 4 2 -7.489888172441617
@@ 4 3 -7.462821267266269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6871 %
Double Excitation Contribution : 8.3129 %
||T1||/||T2|| : 3.3211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.946798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094660 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.094895 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095303 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117478 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083651 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073907 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079584 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066214 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191507
Printed all double excitations greater than 0.057664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5284 %
Double Excitation Contribution : 30.4716 %
||T1||/||T2|| : 1.5105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.523878 |
| 4 1 | 3 2 | 14 | | 0.627465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.134779 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.134779 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.173114 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.145883 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.145883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8815
Printed all single excitations greater than 0.166767
Printed all double excitations greater than 0.110402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7469 %
Double Excitation Contribution : 17.2531 %
||T1||/||T2|| : 2.1900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.794517 |
| 4 1 | 3 2 | 14 | | 0.438509 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.089667 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.084588 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.089667 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.084248 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.091633 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.084588 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.091633 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.090445 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.087303 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.086846 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.086482 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.097844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.181931
Printed all double excitations greater than 0.083074
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3053345666 8.3085762033
2 0.5647782868 15.3683989567
3 0.5853155084 15.9272451828
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.739198082432501
@@ 4 2 -7.479754362155878
@@ 4 3 -7.459217140607530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9366 %
Double Excitation Contribution (+/-): 0.0044 % / 2.0590 %
||T1||/||T2|| : 6.8893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977803 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048084 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.048401 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.047988 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060229 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042806 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038163 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040731 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034095 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0071 %
Double Excitation Contribution (+/-): 0.0057 % / 1.9872 %
||T1||/||T2|| : 7.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.750574 |
| 4 1 | 3 2 | 14 | | 0.622560 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036778 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.036690 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.036840 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042950 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029738 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030681 |
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028389 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029147 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.028754 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028418 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9415 %
Double Excitation Contribution (+/-): 0.0054 % / 2.0531 %
||T1||/||T2|| : 6.8978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.630276 |
| 4 1 | 3 2 | 14 | | 0.758708 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031471 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031542 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.031974 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037851 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035590 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.035630 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034410 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044034 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031552 |
| 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.029348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028695
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0445326489961086
Iter. 1: Coupled cluster CC3 energy : -8.0446553355213535
Iter. 2: Coupled cluster CC3 energy : -8.0446757118891128
Iter. 3: Coupled cluster CC3 energy : -8.0446830425571942
Iter. 4: Coupled cluster CC3 energy : -8.0446845768799218
Iter. 5: Coupled cluster CC3 energy : -8.0446845949309171
Iter. 6: Coupled cluster CC3 energy : -8.0446844970536198
Iter. 7: Coupled cluster CC3 energy : -8.0446845011300834
CC3 energy converged to within 0.10D-07 is -8.044684501130
Final 2-norm of the CC vector function: 1.57842446D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9735657360
Total RSTAR energy: -8.0445326490
Total CC3 energy: -8.0446845011
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.249979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1443637238 3.9283367542
2 0.2318166514 6.3080519678
3 0.2498768819 6.7994958384
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.900320777334981
@@ 1 2 -7.812867849720831
@@ 1 3 -7.794807619234631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3886 %
Double Excitation Contribution : 8.6114 %
||T1||/||T2|| : 3.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.808190 |
| 1 1 | 3 2 | 47 | | 0.451846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081363 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126630 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084479 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101294 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063410 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072273 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6226 %
Double Excitation Contribution : 8.3774 %
||T1||/||T2|| : 3.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.898505 |
| 1 1 | 6 2 | 50 | | 0.206574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099615 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.087593 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.093879 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124518 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087111 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.062837 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.078946 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.062672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191439
Printed all double excitations greater than 0.057887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5667 %
Double Excitation Contribution : 7.4333 %
||T1||/||T2|| : 3.5289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.482230 |
| 1 1 | 3 2 | 47 | | 0.776556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.058627 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.077907 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.080002 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.109683 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065438 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.066541 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.063773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.192423
Printed all double excitations greater than 0.054528
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= 0.249877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144364 3.928337
2 0.231817 6.308052
3 0.249877 6.799496
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 -7.794807617004524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3886 %
Double Excitation Contribution : 8.6114 %
||T1||/||T2|| : 3.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.808190 |
| 1 1 | 3 2 | 47 | | 0.451846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081363 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126630 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084479 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101294 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063410 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072273 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6226 %
Double Excitation Contribution : 8.3774 %
||T1||/||T2|| : 3.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.898505 |
| 1 1 | 6 2 | 50 | | 0.206574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099615 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.087593 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.093879 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124518 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087111 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.062837 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.078946 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.062672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191439
Printed all double excitations greater than 0.057887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5667 %
Double Excitation Contribution : 7.4333 %
||T1||/||T2|| : 3.5289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.482230 |
| 1 1 | 3 2 | 47 | | 0.776556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.058627 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.077907 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.080002 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.109683 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065438 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.066541 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.063773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.192423
Printed all double excitations greater than 0.054528
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= 0.231817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144365 3.928366
2 0.231817 6.308064
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 -7.812867414644577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3886 %
Double Excitation Contribution : 8.6114 %
||T1||/||T2|| : 3.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.808190 |
| 1 1 | 3 2 | 47 | | 0.451846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081363 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126630 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084479 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101294 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063410 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072273 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6226 %
Double Excitation Contribution : 8.3774 %
||T1||/||T2|| : 3.3071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.898505 |
| 1 1 | 6 2 | 50 | | 0.206574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099615 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.087593 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.093879 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124518 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087111 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.062837 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.078946 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | -0.062672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191439
Printed all double excitations greater than 0.057887
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144370 3.928506
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.900314575207096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3886 %
Double Excitation Contribution : 8.6114 %
||T1||/||T2|| : 3.2577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.808190 |
| 1 1 | 3 2 | 47 | | 0.451846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.081363 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126630 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084479 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.101294 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063410 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.072273 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058690
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.245589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1318874085 3.5888389442
2 0.2185293571 5.9464862985
3 0.2455354387 6.6813591591
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.912797092663784
@@ 1 2 -7.826155143983427
@@ 1 3 -7.799149062448993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7533 %
Double Excitation Contribution (+/-): 0.0108 % / 1.2359 %
||T1||/||T2|| : 8.9002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.799502 |
| 1 1 | 3 2 | 47 | | 0.503280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023002 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039472 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031918 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029267 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028142 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.026114 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3818 %
Double Excitation Contribution (+/-): 0.0037 % / 1.6146 %
||T1||/||T2|| : 7.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.872204 |
| 1 1 | 4 2 | 48 | | -0.244316 |
| 1 1 | 6 2 | 50 | | 0.201543 |
| 1 1 | 7 2 | 51 | | 0.284685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044840 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040183 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035379 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048328 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037955 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030069 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.036991 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.029874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9518 %
Double Excitation Contribution (+/-): 0.0059 % / 2.0423 %
||T1||/||T2|| : 6.9155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.570307 |
| 1 1 | 3 2 | 47 | | 0.719461 |
| 1 1 | 6 2 | 50 | | -0.261065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.065427 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033791 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.046233 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.031318 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.036090 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.028623
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= 0.245535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131887 3.588839
2 0.218529 5.946486
3 0.245535 6.681359
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 -7.799149063813380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7533 %
Double Excitation Contribution (+/-): 0.0108 % / 1.2359 %
||T1||/||T2|| : 8.9002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.799502 |
| 1 1 | 3 2 | 47 | | 0.503280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023002 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039472 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031918 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029267 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028142 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.026114 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3818 %
Double Excitation Contribution (+/-): 0.0037 % / 1.6146 %
||T1||/||T2|| : 7.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.872204 |
| 1 1 | 4 2 | 48 | | -0.244316 |
| 1 1 | 6 2 | 50 | | 0.201543 |
| 1 1 | 7 2 | 51 | | 0.284685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044840 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040183 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035379 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048328 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037955 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030069 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.036991 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.029874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9518 %
Double Excitation Contribution (+/-): 0.0059 % / 2.0423 %
||T1||/||T2|| : 6.9155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.570307 |
| 1 1 | 3 2 | 47 | | 0.719461 |
| 1 1 | 6 2 | 50 | | -0.261065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.065427 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033791 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.046233 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.031318 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.036090 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.028623
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= 0.218529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131887 3.588819
2 0.218529 5.946473
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 -7.826155637598443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7533 %
Double Excitation Contribution (+/-): 0.0108 % / 1.2359 %
||T1||/||T2|| : 8.9002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.799502 |
| 1 1 | 3 2 | 47 | | 0.503280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023002 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039472 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031918 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029267 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028142 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.026114 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3818 %
Double Excitation Contribution (+/-): 0.0037 % / 1.6146 %
||T1||/||T2|| : 7.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.872204 |
| 1 1 | 4 2 | 48 | | -0.244317 |
| 1 1 | 6 2 | 50 | | 0.201543 |
| 1 1 | 7 2 | 51 | | 0.284685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044840 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.040183 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.035379 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.048328 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037955 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.030069 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.036991 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.029874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025442
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131884 3.588756
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.912800146057259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7533 %
Double Excitation Contribution (+/-): 0.0108 % / 1.2359 %
||T1||/||T2|| : 8.9002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.799502 |
| 1 1 | 3 2 | 47 | | 0.503280 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023002 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.039472 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031918 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.029267 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028142 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.026114 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.026217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.306814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811180249 4.9284721637
2 0.2617786983 7.1233607386
3 0.3067466722 8.3470015527
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863566476200598
@@ 2 2 -7.782905802786648
@@ 2 3 -7.737937828918213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0389 %
Double Excitation Contribution : 8.9611 %
||T1||/||T2|| : 3.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.728111 |
| 2 1 | 2 2 | 26 | | -0.558084 |
| 2 1 | 3 2 | 27 | | -0.202602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077237 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076777 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091684 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063963 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060625 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061479 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064252 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062626 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7723 %
Double Excitation Contribution : 8.2277 %
||T1||/||T2|| : 3.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.610449 |
| 2 1 | 2 2 | 26 | | 0.686617 |
| 2 1 | 4 2 | 28 | | 0.254557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060359 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060053 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082434 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073722 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082521 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5762 %
Double Excitation Contribution : 8.4238 %
||T1||/||T2|| : 3.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087138 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059838 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.090127 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093576 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127744 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087111 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065724 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085478 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191391
Printed all double excitations greater than 0.058047
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= 0.306747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181118 4.928472
2 0.261779 7.123361
3 0.306747 8.347002
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 -7.737937827158929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0389 %
Double Excitation Contribution : 8.9611 %
||T1||/||T2|| : 3.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.728111 |
| 2 1 | 2 2 | 26 | | -0.558084 |
| 2 1 | 3 2 | 27 | | -0.202602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077237 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076777 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091684 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063963 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060625 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061479 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064252 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062626 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7723 %
Double Excitation Contribution : 8.2277 %
||T1||/||T2|| : 3.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.610449 |
| 2 1 | 2 2 | 26 | | 0.686617 |
| 2 1 | 4 2 | 28 | | 0.254557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060359 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060053 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082434 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073722 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082521 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5762 %
Double Excitation Contribution : 8.4238 %
||T1||/||T2|| : 3.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.922032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087138 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059838 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.090127 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093576 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127744 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087111 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065724 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085478 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191391
Printed all double excitations greater than 0.058047
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= 0.261779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181120 4.928530
2 0.261780 7.123402
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.782904294852376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0389 %
Double Excitation Contribution : 8.9611 %
||T1||/||T2|| : 3.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.728117 |
| 2 1 | 2 2 | 26 | | -0.558077 |
| 2 1 | 3 2 | 27 | | -0.202601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077238 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076778 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091685 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063964 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060626 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061480 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064251 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062625 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7723 %
Double Excitation Contribution : 8.2277 %
||T1||/||T2|| : 3.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.610442 |
| 2 1 | 2 2 | 26 | | 0.686622 |
| 2 1 | 4 2 | 28 | | 0.254559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060358 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060052 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082433 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073723 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082522 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181124 4.928631
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.863560650976106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0389 %
Double Excitation Contribution : 8.9611 %
||T1||/||T2|| : 3.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.728117 |
| 2 1 | 2 2 | 26 | | -0.558077 |
| 2 1 | 3 2 | 27 | | -0.202601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077238 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076778 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091685 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063964 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060626 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061480 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064251 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062625 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059870
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.296405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648217024 4.4850266690
2 0.2558206610 6.9612342964
3 0.2963582912 8.0643193261
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.879862798772456
@@ 2 2 -7.788863840090593
@@ 2 3 -7.748326209912119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4159 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5759 %
||T1||/||T2|| : 7.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.666291 |
| 2 1 | 2 2 | 26 | | -0.609674 |
| 2 1 | 3 2 | 27 | | -0.310489 |
| 2 1 | 4 2 | 28 | | -0.229083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038630 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9881 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0064 %
||T1||/||T2|| : 6.9788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.722253 |
| 2 1 | 2 2 | 26 | | 0.575482 |
| 2 1 | 3 2 | 27 | | 0.200758 |
| 2 1 | 4 2 | 28 | | 0.266609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0515 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9433 %
||T1||/||T2|| : 7.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.378716 |
| 2 1 | 3 2 | 27 | | 0.886724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028083 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044663 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043798 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039709 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049407 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037949 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031488 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034207 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027918
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= 0.296358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164822 4.485027
2 0.255821 6.961234
3 0.296358 8.064319
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 -7.748326210992530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4159 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5759 %
||T1||/||T2|| : 7.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.666291 |
| 2 1 | 2 2 | 26 | | -0.609674 |
| 2 1 | 3 2 | 27 | | -0.310489 |
| 2 1 | 4 2 | 28 | | -0.229083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038630 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9881 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0064 %
||T1||/||T2|| : 6.9788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.722253 |
| 2 1 | 2 2 | 26 | | 0.575482 |
| 2 1 | 3 2 | 27 | | 0.200758 |
| 2 1 | 4 2 | 28 | | 0.266609 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0515 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9433 %
||T1||/||T2|| : 7.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | -0.378716 |
| 2 1 | 3 2 | 27 | | 0.886724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028083 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044663 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043798 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039709 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049407 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037949 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031488 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034207 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027918
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= 0.255821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164821 4.485010
2 0.255820 6.961212
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.788864673274845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4159 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5759 %
||T1||/||T2|| : 7.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.666293 |
| 2 1 | 2 2 | 26 | | -0.609673 |
| 2 1 | 3 2 | 27 | | -0.310489 |
| 2 1 | 4 2 | 28 | | -0.229083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038631 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9881 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0064 %
||T1||/||T2|| : 6.9788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.722251 |
| 2 1 | 2 2 | 26 | | 0.575484 |
| 2 1 | 3 2 | 27 | | 0.200759 |
| 2 1 | 4 2 | 28 | | 0.266610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028369
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164820 4.484973
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.879864771955053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4159 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5759 %
||T1||/||T2|| : 7.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.666293 |
| 2 1 | 2 2 | 26 | | -0.609673 |
| 2 1 | 3 2 | 27 | | -0.310489 |
| 2 1 | 4 2 | 28 | | -0.229083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038631 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025172
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.306814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1811180249 4.9284721637
2 0.2617786983 7.1233607386
3 0.3067466722 8.3470015527
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863566476200598
@@ 3 2 -7.782905802786646
@@ 3 3 -7.737937828918217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0389 %
Double Excitation Contribution : 8.9611 %
||T1||/||T2|| : 3.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.728111 |
| 3 1 | 2 2 | 26 | | -0.558084 |
| 3 1 | 3 2 | 27 | | -0.202602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077237 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076777 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091684 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063963 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060625 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061479 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064252 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062626 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7723 %
Double Excitation Contribution : 8.2277 %
||T1||/||T2|| : 3.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.610449 |
| 3 1 | 2 2 | 26 | | 0.686617 |
| 3 1 | 4 2 | 28 | | 0.254557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060359 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060053 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082434 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073722 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082521 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5762 %
Double Excitation Contribution : 8.4238 %
||T1||/||T2|| : 3.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087138 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059838 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.090127 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093576 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127744 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087111 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065724 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085478 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191391
Printed all double excitations greater than 0.058047
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= 0.306747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181118 4.928472
2 0.261779 7.123361
3 0.306747 8.347002
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 -7.737937827158932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0389 %
Double Excitation Contribution : 8.9611 %
||T1||/||T2|| : 3.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.728111 |
| 3 1 | 2 2 | 26 | | -0.558084 |
| 3 1 | 3 2 | 27 | | -0.202602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077237 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076777 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091684 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063963 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060625 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061479 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064252 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062626 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7723 %
Double Excitation Contribution : 8.2277 %
||T1||/||T2|| : 3.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.610449 |
| 3 1 | 2 2 | 26 | | 0.686617 |
| 3 1 | 4 2 | 28 | | 0.254557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060359 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060053 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082434 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073722 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082521 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5762 %
Double Excitation Contribution : 8.4238 %
||T1||/||T2|| : 3.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.922032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.087138 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.059838 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.090127 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093576 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.127744 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087111 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065724 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.085478 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.068442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191391
Printed all double excitations greater than 0.058047
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= 0.261779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181120 4.928530
2 0.261780 7.123402
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.782904294852374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0389 %
Double Excitation Contribution : 8.9611 %
||T1||/||T2|| : 3.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.728117 |
| 3 1 | 2 2 | 26 | | -0.558077 |
| 3 1 | 3 2 | 27 | | -0.202601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077238 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076778 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091685 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063964 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060626 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061480 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064251 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062625 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7723 %
Double Excitation Contribution : 8.2277 %
||T1||/||T2|| : 3.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.610442 |
| 3 1 | 2 2 | 26 | | 0.686622 |
| 3 1 | 4 2 | 28 | | 0.254559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060358 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.059381 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060052 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082433 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060547 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.070785 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.073723 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.070205 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.082522 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.060650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.191596
Printed all double excitations greater than 0.057368
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181124 4.928631
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.863560650976106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0389 %
Double Excitation Contribution : 8.9611 %
||T1||/||T2|| : 3.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.728117 |
| 3 1 | 2 2 | 26 | | -0.558077 |
| 3 1 | 3 2 | 27 | | -0.202601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.077864 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.077238 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076778 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.091685 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063964 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | -0.060626 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061480 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064251 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062625 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062906 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.190829
Printed all double excitations greater than 0.059870
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.296405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1648217024 4.4850266690
2 0.2558206610 6.9612342964
3 0.2963582912 8.0643193261
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.879862798772456
@@ 3 2 -7.788863840090590
@@ 3 3 -7.748326209912125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4159 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5759 %
||T1||/||T2|| : 7.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.666291 |
| 3 1 | 2 2 | 26 | | -0.609674 |
| 3 1 | 3 2 | 27 | | -0.310489 |
| 3 1 | 4 2 | 28 | | -0.229083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038630 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9881 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0064 %
||T1||/||T2|| : 6.9788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.722253 |
| 3 1 | 2 2 | 26 | | 0.575482 |
| 3 1 | 3 2 | 27 | | 0.200758 |
| 3 1 | 4 2 | 28 | | 0.266609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0515 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9433 %
||T1||/||T2|| : 7.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.378716 |
| 3 1 | 3 2 | 27 | | 0.886724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028083 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044663 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043798 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039709 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049407 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037949 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031488 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034207 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027918
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= 0.296358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164822 4.485027
2 0.255821 6.961234
3 0.296358 8.064319
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 -7.748326210992535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4159 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5759 %
||T1||/||T2|| : 7.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.666291 |
| 3 1 | 2 2 | 26 | | -0.609674 |
| 3 1 | 3 2 | 27 | | -0.310489 |
| 3 1 | 4 2 | 28 | | -0.229083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038630 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9881 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0064 %
||T1||/||T2|| : 6.9788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.722253 |
| 3 1 | 2 2 | 26 | | 0.575482 |
| 3 1 | 3 2 | 27 | | 0.200758 |
| 3 1 | 4 2 | 28 | | 0.266609 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0515 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9433 %
||T1||/||T2|| : 7.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | -0.378716 |
| 3 1 | 3 2 | 27 | | 0.886724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.028083 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044663 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.043798 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039709 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049407 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.037949 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031488 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034207 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | 0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027918
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= 0.255821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164821 4.485010
2 0.255820 6.961212
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.788864673274842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4159 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5759 %
||T1||/||T2|| : 7.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.666293 |
| 3 1 | 2 2 | 26 | | -0.609673 |
| 3 1 | 3 2 | 27 | | -0.310489 |
| 3 1 | 4 2 | 28 | | -0.229083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038631 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9881 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0064 %
||T1||/||T2|| : 6.9788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.722251 |
| 3 1 | 2 2 | 26 | | 0.575484 |
| 3 1 | 3 2 | 27 | | 0.200759 |
| 3 1 | 4 2 | 28 | | 0.266610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036970 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038382 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037182 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049346 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035863 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.033820 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.032474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028369
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164820 4.484973
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.879864771955053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4159 %
Double Excitation Contribution (+/-): 0.0082 % / 1.5759 %
||T1||/||T2|| : 7.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.666293 |
| 3 1 | 2 2 | 26 | | -0.609673 |
| 3 1 | 3 2 | 27 | | -0.310489 |
| 3 1 | 4 2 | 28 | | -0.229083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.030689 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.031006 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030569 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038631 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027424 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025785 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025754 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.026042 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025685 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.581711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3054629331 8.3120692348
2 0.5530201935 15.0484449607
3 0.5810537453 15.8112767099
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.739221568018690
@@ 4 2 -7.491664307648867
@@ 4 3 -7.463630755834923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5636 %
Double Excitation Contribution : 8.4364 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.946134 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095844 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.096058 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095894 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118359 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083851 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074571 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079969 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066233 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1086 %
Double Excitation Contribution : 34.8914 %
||T1||/||T2|| : 1.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.496589 |
| 4 1 | 3 2 | 14 | | 0.615062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.150460 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.150460 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189997 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.157863 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.157863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8696
Printed all single excitations greater than 0.161380
Printed all double excitations greater than 0.118138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8607 %
Double Excitation Contribution : 19.1393 %
||T1||/||T2|| : 2.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.810038 |
| 4 1 | 3 2 | 14 | | 0.385252 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.091109 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.101780 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.092165 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.101780 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.094354 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.097803 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.092165 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.097803 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.091570 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.091218 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.090552 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.089596 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.100929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.179845
Printed all double excitations greater than 0.087497
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= 0.581054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305463 8.312070
2 0.553020 15.048452
3 0.581054 15.811280
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 -7.463630647557101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5636 %
Double Excitation Contribution : 8.4364 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.946134 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095844 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.096058 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095894 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118359 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083851 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074571 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079969 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066233 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1088 %
Double Excitation Contribution : 34.8912 %
||T1||/||T2|| : 1.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.496593 |
| 4 1 | 3 2 | 14 | | 0.615060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.150460 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.150460 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189996 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.157863 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.157863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8696
Printed all single excitations greater than 0.161380
Printed all double excitations greater than 0.118138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8606 %
Double Excitation Contribution : 19.1394 %
||T1||/||T2|| : 2.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.810035 |
| 4 1 | 3 2 | 14 | | 0.385255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.091110 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.101781 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.092166 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.101781 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.094355 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.097804 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.092166 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.097804 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.091570 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.091217 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.090552 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.089596 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.100929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.179845
Printed all double excitations greater than 0.087497
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= 0.553020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305464 8.312093
2 0.553031 15.048739
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.491653497716315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5636 %
Double Excitation Contribution : 8.4364 %
||T1||/||T2|| : 3.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.946135 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095844 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.096058 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095894 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118359 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083851 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074571 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079969 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066233 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191378
Printed all double excitations greater than 0.058091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1088 %
Double Excitation Contribution : 34.8912 %
||T1||/||T2|| : 1.3660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.496593 |
| 4 1 | 3 2 | 14 | | 0.615061 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.150460 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.150460 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189996 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.157863 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.157863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8696
Printed all single excitations greater than 0.161380
Printed all double excitations greater than 0.118138
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305471 8.312300
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.739213074481143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5695 %
Double Excitation Contribution : 8.4305 %
||T1||/||T2|| : 3.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.946166 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.095777 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.095998 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095859 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.118317 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083841 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.074543 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.079959 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.066235 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.058969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191384
Printed all double excitations greater than 0.058071
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.585316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3052934237 8.3074566487
2 0.5647189760 15.3667850265
3 0.5852456615 15.9253445521
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.739391077443056
@@ 4 2 -7.479965525135267
@@ 4 3 -7.459438839637958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9029 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0924 %
||T1||/||T2|| : 6.8326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048773 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.049067 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048356 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060729 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042945 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038535 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040960 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034125 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9704 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0236 %
||T1||/||T2|| : 6.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.751530 |
| 4 1 | 3 2 | 14 | | 0.621127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037372 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.037265 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037205 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043397 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029893 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031049 |
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028600 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029518 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.029105 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028564 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0928 %
||T1||/||T2|| : 6.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.628572 |
| 4 1 | 3 2 | 14 | | 0.759853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031856 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031907 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032177 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038090 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036070 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.036101 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034679 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044452 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031683 |
| 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.029554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
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= 0.585246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305293 8.307457
2 0.564719 15.366785
3 0.585246 15.925345
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 -7.459438841274287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9029 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0924 %
||T1||/||T2|| : 6.8326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048773 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.049067 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048356 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060729 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042945 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038535 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040960 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034125 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9704 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0236 %
||T1||/||T2|| : 6.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.751530 |
| 4 1 | 3 2 | 14 | | 0.621127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037372 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.037265 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037205 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043397 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029893 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031049 |
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028600 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029518 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.029105 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028564 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9014 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0928 %
||T1||/||T2|| : 6.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.628572 |
| 4 1 | 3 2 | 14 | | 0.759853 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031856 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031907 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032177 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.038090 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036070 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.036101 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034679 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044452 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031683 |
| 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.029554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197890
Printed all double excitations greater than 0.028973
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= 0.564719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305293 8.307441
2 0.564719 15.366772
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 -7.479965986255185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9029 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0924 %
||T1||/||T2|| : 6.8326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048773 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.049067 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048356 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060729 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042945 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038535 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040960 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034125 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9704 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0236 %
||T1||/||T2|| : 6.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.751530 |
| 4 1 | 3 2 | 14 | | 0.621127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.037372 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.037265 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037205 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043397 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029893 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.031049 |
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028600 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029518 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.029105 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028564 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197960
Printed all double excitations greater than 0.028493
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305286 8.307258
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.739398390205584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9029 %
Double Excitation Contribution (+/-): 0.0048 % / 2.0924 %
||T1||/||T2|| : 6.8326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977636 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.048773 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.049067 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048356 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060729 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042945 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038535 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.040960 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.034125 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.030514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028963
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9735657360
Total MP2 energy: -8.0328000084
Total CC2 energy: -8.0329012869
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1531596 | 4.16769 | 33614.652 | 96.13 |
| ^1A1 | 2 | 0.2385958 | 6.49252 | 52365.721 | 95.79 |
| ^1A1 | 3 | 0.2554354 | 6.95075 | 56061.589 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1355335 | 3.68805 | 29746.165 | 99.48 |
| ^3A1 | 2 | 0.2227804 | 6.06216 | 48894.643 | 99.27 |
| ^3A1 | 3 | 0.2502706 | 6.81021 | 54928.047 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1895049 | 5.15669 | 41591.508 | 95.55 |
| ^1B1 | 2 | 0.2678521 | 7.28863 | 58786.738 | 95.60 |
| ^1B1 | 3 | 0.3147933 | 8.56596 | 69089.144 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1704582 | 4.63840 | 37411.258 | 99.44 |
| ^3B1 | 2 | 0.2608614 | 7.09840 | 57252.458 | 98.96 |
| ^3B1 | 3 | 0.3031330 | 8.24867 | 66529.998 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1895049 | 5.15669 | 41591.508 | 95.55 |
| ^1B2 | 2 | 0.2678521 | 7.28863 | 58786.738 | 95.60 |
| ^1B2 | 3 | 0.3147933 | 8.56596 | 69089.144 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1704582 | 4.63840 | 37411.258 | 99.44 |
| ^3B2 | 2 | 0.2608614 | 7.09840 | 57252.458 | 98.96 |
| ^3B2 | 3 | 0.3031330 | 8.24867 | 66529.998 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3123770 | 8.50021 | 68558.820 | 95.62 |
| ^1A2 | 2 | 0.5730082 | 15.59235 | 125760.769 | 95.10 |
| ^1A2 | 3 | 0.5950962 | 16.19339 | 130608.521 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3132374 | 8.52362 | 68747.669 | 99.12 |
| ^3A2 | 2 | 0.5729146 | 15.58980 | 125740.210 | 99.21 |
| ^3A2 | 3 | 0.5938376 | 16.15914 | 130332.286 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8797416617
2 ^1A1 -7.7943055025
3 ^1A1 -7.7774658924
1 ^3A1 -7.8973677869
2 ^3A1 -7.8101208996
3 ^3A1 -7.7826306894
1 ^1B1 -7.8433964327
2 ^1B1 -7.7650491956
3 ^1B1 -7.7181079799
1 ^3B1 -7.8624430495
2 ^3B1 -7.7720398924
3 ^3B1 -7.7297683094
1 ^1B2 -7.8433964327
2 ^1B2 -7.7650491956
3 ^1B2 -7.7181079799
1 ^3B2 -7.8624430495
2 ^3B2 -7.7720398924
3 ^3B2 -7.7297683094
1 ^1A2 -7.7205243141
2 ^1A2 -7.4598930564
3 ^1A2 -7.4378050715
1 ^3A2 -7.7196638578
2 ^3A2 -7.4599867279
3 ^3A2 -7.4390636918
Total SCF energy: -7.9735657360
Total RSTAR energy: -8.0329012869
Total CCSD energy: -8.0445326490
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1446646 | 3.93652 | 31750.215 | 91.59 |
| ^1A1 | 2 | 0.2318911 | 6.31008 | 50894.214 | 91.73 |
| ^1A1 | 3 | 0.2499787 | 6.80227 | 54863.974 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1319033 | 3.58927 | 28949.418 | 98.78 |
| ^3A1 | 2 | 0.2185437 | 5.94688 | 47964.798 | 98.41 |
| ^3A1 | 3 | 0.2455891 | 6.68282 | 53900.570 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1812902 | 4.93316 | 39788.596 | 91.19 |
| ^1B1 | 2 | 0.2618816 | 7.12616 | 57476.378 | 91.90 |
| ^1B1 | 3 | 0.3068139 | 8.34883 | 67337.871 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1648773 | 4.48654 | 36186.382 | 98.45 |
| ^3B1 | 2 | 0.2558750 | 6.96271 | 56158.075 | 98.02 |
| ^3B1 | 3 | 0.2964053 | 8.06560 | 65053.441 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1812902 | 4.93316 | 39788.596 | 91.19 |
| ^1B2 | 2 | 0.2618816 | 7.12616 | 57476.378 | 91.90 |
| ^1B2 | 3 | 0.3068139 | 8.34883 | 67337.871 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1648773 | 4.48654 | 36186.382 | 98.45 |
| ^3B2 | 2 | 0.2558750 | 6.96271 | 56158.075 | 98.02 |
| ^3B2 | 3 | 0.2964053 | 8.06560 | 65053.441 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3055361 | 8.31406 | 67057.412 | 91.69 |
| ^1A2 | 2 | 0.5546445 | 15.09264 | 121730.391 | 69.53 |
| ^1A2 | 3 | 0.5817114 | 15.82917 | 127670.890 | 82.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3053346 | 8.30858 | 67013.191 | 97.94 |
| ^3A2 | 2 | 0.5647783 | 15.36840 | 123954.505 | 98.01 |
| ^3A2 | 3 | 0.5853155 | 15.92725 | 128461.904 | 97.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8998680225
2 ^1A1 -7.8126415435
3 ^1A1 -7.7945539875
1 ^3A1 -7.9126293941
2 ^3A1 -7.8259889453
3 ^3A1 -7.7989435793
1 ^1B1 -7.8632424657
2 ^1B1 -7.7826510004
3 ^1B1 -7.7377187329
1 ^3B1 -7.8796553601
2 ^3B1 -7.7886576319
3 ^3B1 -7.7481273614
1 ^1B2 -7.8632424657
2 ^1B2 -7.7826510004
3 ^1B2 -7.7377187329
1 ^3B2 -7.8796553601
2 ^3B2 -7.7886576319
3 ^3B2 -7.7481273614
1 ^1A2 -7.7389965953
2 ^1A2 -7.4898881724
3 ^1A2 -7.4628212673
1 ^3A2 -7.7391980824
2 ^3A2 -7.4797543622
3 ^3A2 -7.4592171406
Total SCF energy: -7.9735657360
Total RSTAR energy: -8.0445326490
Total CC3 energy: -8.0446845011
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1443699 | 3.92851 | 31685.536 | 91.39 |
| ^1A1 | 2 | 0.2318171 | 6.30806 | 50877.969 | 91.62 |
| ^1A1 | 3 | 0.2498769 | 6.79950 | 54841.637 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1318844 | 3.58876 | 28945.270 | 98.75 |
| ^3A1 | 2 | 0.2185289 | 5.94647 | 47961.541 | 98.38 |
| ^3A1 | 3 | 0.2455354 | 6.68136 | 53888.799 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1811239 | 4.92863 | 39752.090 | 91.04 |
| ^1B1 | 2 | 0.2617802 | 7.12340 | 57454.114 | 91.77 |
| ^1B1 | 3 | 0.3067467 | 8.34700 | 67323.113 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1648197 | 4.48497 | 36173.749 | 98.42 |
| ^3B1 | 2 | 0.2558198 | 6.96121 | 56145.962 | 97.99 |
| ^3B1 | 3 | 0.2963583 | 8.06432 | 65043.126 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1811239 | 4.92863 | 39752.090 | 91.04 |
| ^1B2 | 2 | 0.2617802 | 7.12340 | 57454.114 | 91.77 |
| ^1B2 | 3 | 0.3067467 | 8.34700 | 67323.113 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1648197 | 4.48497 | 36173.749 | 98.42 |
| ^3B2 | 2 | 0.2558198 | 6.96121 | 56145.962 | 97.99 |
| ^3B2 | 3 | 0.2963583 | 8.06432 | 65043.126 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3054714 | 8.31230 | 67043.228 | 91.57 |
| ^1A2 | 2 | 0.5530310 | 15.04874 | 121376.274 | 65.11 |
| ^1A2 | 3 | 0.5810539 | 15.81128 | 127526.579 | 80.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3052861 | 8.30726 | 67002.556 | 97.90 |
| ^3A2 | 2 | 0.5647185 | 15.36677 | 123941.387 | 97.97 |
| ^3A2 | 3 | 0.5852457 | 15.92534 | 128446.574 | 97.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9003145752
2 ^1A1 -7.8128674146
3 ^1A1 -7.7948076170
1 ^3A1 -7.9128001461
2 ^3A1 -7.8261556376
3 ^3A1 -7.7991490638
1 ^1B1 -7.8635606510
2 ^1B1 -7.7829042949
3 ^1B1 -7.7379378272
1 ^3B1 -7.8798647720
2 ^3B1 -7.7888646733
3 ^3B1 -7.7483262110
1 ^1B2 -7.8635606510
2 ^1B2 -7.7829042949
3 ^1B2 -7.7379378272
1 ^3B2 -7.8798647720
2 ^3B2 -7.7888646733
3 ^3B2 -7.7483262110
1 ^1A2 -7.7392130745
2 ^1A2 -7.4916534977
3 ^1A2 -7.4636306476
1 ^3A2 -7.7393983902
2 ^3A2 -7.4799659863
3 ^3A2 -7.4594388413
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2865.785 728.247
Date and time (Linux) : Sat Jan 18 07:47:33 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 47 minutes 49 seconds
Total wall time used in DALTON: 12 minutes 9 seconds
Date and time (Linux) : Sat Jan 18 07:47:33 2020
Host name : nazare095.cluster
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