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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-24.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 07:32:56 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.30144956 Isotope 1
1 : 0.00000000 0.00000000 2.09855044 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 -0.3014495571
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429
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 : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.421406 0.000000 1.000000 0.000000
IC 1.421406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 355548.74 MHz ( 11.859830 cm-1)
@ Nuclear repulsion energy : 1.250000000000 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 1.19420177 3.03535794 10.12486426
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 1.25 seconds
Total CPU time used in HERMIT: 1.41 seconds
Total wall time used in HERMIT: 0.36 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.495534 -0.577363 -0.165109 -0.065994
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 07:32:56 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.73 seconds
WALL time used in FORMSUP is 0.18 seconds
@ 1 -7.93094335975 7.38D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.947530
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.96380698307 1.45D-01 -3.29D-02 2 0 0 0
Virial theorem: -V/T = 1.972357
@ MULPOP Li 0.33; H -0.33;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.96638441458 2.69D-02 -2.58D-03 2 0 0 0
Virial theorem: -V/T = 1.976099
@ MULPOP Li 0.27; H -0.27;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.96655946047 5.71D-03 -1.75D-04 2 0 0 0
Virial theorem: -V/T = 1.976502
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 5 -7.96657413390 1.39D-03 -1.47D-05 2 0 0 0
Virial theorem: -V/T = 1.976518
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 6 -7.96657526437 2.78D-04 -1.13D-06 2 0 0 0
Virial theorem: -V/T = 1.976539
@ MULPOP Li 0.26; H -0.26;
-----------------------------------------------------------------------------
@ 7 -7.96657530996 3.25D-05 -4.56D-08 2 0 0 0
Virial theorem: -V/T = 1.976548
@ MULPOP Li 0.26; H -0.26;
-----------------------------------------------------------------------------
@ 8 -7.96657531039 2.82D-06 -4.29D-10 2 0 0 0
Virial theorem: -V/T = 1.976549
@ MULPOP Li 0.26; H -0.26;
-----------------------------------------------------------------------------
@ 9 -7.96657531039 4.02D-07 -2.60D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.966575310394 4.02D-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 -2.42132746 -0.31736045 -0.00040750 0.05135281 0.05854745
0.14667277 0.17011407 0.18039910 0.20699272 0.35262626
0.38948130 0.43078677 0.46161665 0.51079322 0.51288839
0.67489717 0.79534760 0.85359914 0.97442892 1.00093302
1.13941279 1.23264554
2 B1 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881
0.49217624 0.49270446 0.66345182 0.99460569 1.07975601
1.25047315 1.27413108 1.35563593 1.46852305 1.53630102
1.97627746 2.49195873 3.34987097 4.36217085 5.08126251
3 B2 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881
0.49217624 0.49270446 0.66345182 0.99460569 1.07975601
1.25047315 1.27413108 1.35563593 1.46852305 1.53630102
1.97627746 2.49195873 3.34987097 4.36217085 5.08126251
4 A2 0.17011407 0.46161665 0.51079322 1.00093302 1.23264554
1.24904228 1.35753195 1.98356257 2.81351698 6.35647225
8.71466212
E(LUMO) : -0.00040750 au (symmetry 1)
- E(HOMO) : -0.31736045 au (symmetry 1)
------------------------------------------
gap : 0.31695295 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.109 0.278
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.966575310394
@ Nuclear repulsion: 1.250000000000
@ Electronic energy: -9.216575310394
@ Final gradient norm: 0.000000401537
Date and time (Linux) : Sat Jan 18 07:32:57 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0011 -0.0132 0.0048 0.0533 0.0222 0.0531 -0.0000
2 Li :s 0.0103 0.2266 0.0764 0.0352 -0.0658 0.1219 -0.0000
3 Li :s 0.0021 0.0895 10.4255 23.5096 29.1059 31.3421 -0.0000
4 Li :s -0.0182 0.3767 -17.8180 -44.4980 -48.3470 -55.6891 0.0000
5 Li :s 0.0007 0.0149 2.5557 4.9115 4.5969 3.9375 -0.0000
6 Li :pz -0.0211 0.0958 -0.0378 0.0061 0.0329 0.0200 -0.0000
7 Li :pz -0.0139 0.1579 0.3224 -1.5892 2.0806 -1.7815 0.0000
8 Li :pz -0.0006 0.0555 0.0908 -0.9899 1.8096 -1.0192 0.0000
9 Li :pz 0.0001 0.0032 -0.5432 1.1182 -1.2480 0.5897 -0.0000
10 Li :dxx -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 -0.4081
11 Li :dyy -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 0.4081
12 Li :dzz -0.0081 0.0168 0.0508 -0.3155 0.2376 -0.0523 0.0000
13 Li :dxx -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 1.8312
14 Li :dyy -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 -1.8312
15 Li :dzz 0.0021 -0.0164 -0.0503 0.7476 -0.1666 -0.7258 -0.0000
16 Li :dxx 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 -0.9085
17 Li :dyy 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 0.9085
18 Li :dzz 0.0019 -0.0264 2.0412 4.6170 5.5019 7.3368 -0.0000
19 Li :fxxz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 -0.0138
20 Li :fyyz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 0.0138
21 Li :fzzz -0.0028 0.0067 0.0033 -0.0140 0.0249 -0.0293 0.0000
22 Li :fxxz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 0.0413
23 Li :fyyz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 -0.0413
24 Li :fzzz 0.0006 -0.0038 -0.0280 0.1242 -0.1571 0.2520 -0.0000
25 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 -0.1393
26 Li :g500 0.0006 0.0008 -0.0149 0.0036 -0.0281 -0.1211 0.0000
27 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 -0.1397
28 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 0.1393
29 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 0.1397
30 Li :g500 -0.0010 0.0028 0.0150 -0.0713 0.0561 0.0388 0.0000
31 H :s 0.0241 0.8236 -0.1203 -0.0799 0.1069 0.1535 -0.0000
32 H :s -0.0022 -0.0325 0.0128 -0.0406 0.0470 -0.0908 0.0000
33 H :s 0.0322 -0.1826 -0.2849 1.2848 -1.6213 2.0225 -0.0000
34 H :s -0.0039 0.0046 -0.2645 0.7765 -1.1082 -1.2675 0.0000
35 H :pz 0.0002 0.0033 0.0065 -0.0122 0.0220 0.0477 -0.0000
36 H :pz -0.0046 -0.0223 -0.0239 0.0481 -0.0858 -0.1833 0.0000
37 H :pz -0.0128 0.0041 0.0996 -0.3932 0.5104 -0.4715 0.0000
41 H :dxx -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 0.0008
42 H :dyy -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 -0.0008
43 H :dzz 0.0012 0.0054 -0.0028 0.0102 -0.0120 0.0134 -0.0000
44 H :fxxz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 -0.0001
45 H :fyyz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 0.0001
46 H :fzzz 0.0002 0.0013 0.0026 -0.0052 0.0090 0.0167 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0654 -0.0402 0.1860 0.1000 -0.0150
2 Li :s -0.2889 -0.0328 0.2381 0.3534 -0.2261
3 Li :s -59.0746 13.3581 35.7491 -52.4682 39.9727
4 Li :s 100.2708 -9.6703 -60.1496 92.3214 -67.1660
5 Li :s -6.5826 0.2352 2.6656 -4.6715 3.1817
6 Li :pz 0.0354 -0.1099 0.1133 0.0093 -0.0081
7 Li :pz -1.0378 5.5269 -7.1413 -3.2813 1.7876
8 Li :pz -0.3853 4.8912 1.6928 1.4460 0.9329
9 Li :pz 0.1781 -1.2982 -0.0116 -0.2003 -0.2565
10 Li :dxx -0.0272 -0.1566 0.0667 0.0975 0.5198
11 Li :dyy -0.0272 -0.1566 0.0667 0.0975 0.5198
12 Li :dzz 0.0428 0.7714 -1.7591 -1.5318 -0.3945
13 Li :dxx 0.2474 0.0998 1.1285 -0.0689 -2.6324
14 Li :dyy 0.2474 0.0998 1.1285 -0.0689 -2.6324
15 Li :dzz -0.9648 -1.3179 2.7938 4.7017 2.8335
16 Li :dxx -11.8246 0.9722 7.6134 -11.1437 8.8485
17 Li :dyy -11.8246 0.9722 7.6134 -11.1437 8.8485
18 Li :dzz -11.0631 2.8530 9.6811 -11.0886 7.6877
19 Li :fxxz 0.0615 -0.1955 0.4950 0.1942 -0.0782
20 Li :fyyz 0.0615 -0.1955 0.4950 0.1942 -0.0782
21 Li :fzzz -0.0296 0.0297 -0.2313 -0.1158 0.0335
22 Li :fxxz 0.1975 -0.5586 1.2982 0.5370 -0.2460
23 Li :fyyz 0.1975 -0.5586 1.2982 0.5370 -0.2460
24 Li :fzzz 0.1623 -0.3071 1.2791 0.4743 -0.2687
25 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929
26 Li :g500 -0.0610 -0.0810 0.0190 0.0531 0.3859
27 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045
28 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929
29 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045
30 Li :g500 0.0260 0.1863 -0.3717 -0.4526 -0.1794
31 H :s 0.0119 -0.3382 -0.2277 0.2040 0.2183
32 H :s -0.0468 0.1317 -0.3413 -0.1321 0.0524
33 H :s 1.3397 -3.7083 10.2663 4.4402 -1.5319
34 H :s -0.5932 -7.3785 -13.4793 -6.4238 -0.5018
35 H :pz 0.0145 0.1191 0.2159 0.0468 -0.0242
36 H :pz -0.0506 -0.4434 -0.8161 -0.1718 0.1087
37 H :pz -0.3238 1.4122 -2.1968 -0.9812 0.4502
40 H :dzz -0.0011 0.0012 -0.0105 -0.0013 0.0027
41 H :dxx -0.0122 0.0154 -0.1085 -0.0301 0.0182
42 H :dyy -0.0122 0.0154 -0.1085 -0.0301 0.0182
43 H :dzz 0.0052 -0.0438 0.0158 -0.0047 -0.0180
44 H :fxxz 0.0053 0.0425 0.0830 0.0210 -0.0080
45 H :fyyz 0.0053 0.0425 0.0830 0.0210 -0.0080
46 H :fzzz 0.0047 0.0461 0.0779 0.0168 -0.0088
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 0.0000
2 Li :px 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000
3 Li :px -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000
4 Li :px 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000
5 Li :dxz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 0.0000
6 Li :dxz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000
7 Li :dxz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000
8 Li :fxxx -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822
9 Li :fxyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466
10 Li :fxzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000
11 Li :fxxx 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632
12 Li :fxyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895
13 Li :fxzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000
14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067
15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200
16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000
17 H :px -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000
18 H :px 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000
19 H :px 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000
21 H :dxz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 -0.0000
22 H :fxxx -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004
23 H :fxyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011
24 H :fxzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 0.0000
Orbital 8 9 10
1 Li :px 0.3328 0.0325 0.0501
2 Li :px -0.1493 -0.2615 1.8288
3 Li :px 2.3507 0.0876 -0.0498
4 Li :px -0.6350 -0.0187 0.0112
5 Li :dxz -0.0857 2.9949 0.8252
6 Li :dxz 0.1896 -11.5918 -1.3484
7 Li :dxz -0.0012 1.4410 0.2223
8 Li :fxxx 0.1668 0.0114 0.0005
9 Li :fxyy 0.1668 0.0114 0.0005
10 Li :fxzz 0.2103 -0.1111 0.0581
11 Li :fxxx -0.4787 0.0111 -0.2286
12 Li :fxyy -0.4787 0.0111 -0.2286
13 Li :fxzz -0.5259 -0.0908 0.4967
14 Li :g500 -0.0319 1.0369 0.3179
15 Li :g500 -0.0319 1.0369 0.3179
16 Li :g500 -0.0215 1.0566 0.2701
17 H :px 0.0729 0.2937 -1.1118
18 H :px -0.2646 -1.0545 4.1361
19 H :px 0.0663 0.7909 -3.6133
20 H :dxz -0.0050 0.0004 -0.0101
21 H :dxz 0.0231 -0.0303 0.0508
22 H :fxxx 0.0266 0.1061 -0.4099
23 H :fxyy 0.0266 0.1061 -0.4099
24 H :fxzz 0.0286 0.1129 -0.4111
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 -0.0000
2 Li :py 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000
3 Li :py -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000
4 Li :py 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000
5 Li :dyz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 -0.0000
6 Li :dyz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000
7 Li :dyz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000
8 Li :fxxy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466
9 Li :fyyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822
10 Li :fyzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000
11 Li :fxxy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895
12 Li :fyyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632
13 Li :fyzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000
14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200
15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067
16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000
17 H :py -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000
18 H :py 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000
19 H :py 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000
21 H :dyz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 0.0000
22 H :fxxy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011
23 H :fyyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004
24 H :fyzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 -0.0000
Orbital 8 9 10
1 Li :py 0.3328 0.0325 0.0501
2 Li :py -0.1493 -0.2615 1.8288
3 Li :py 2.3507 0.0876 -0.0498
4 Li :py -0.6350 -0.0187 0.0112
5 Li :dyz -0.0857 2.9949 0.8252
6 Li :dyz 0.1896 -11.5918 -1.3484
7 Li :dyz -0.0012 1.4410 0.2223
8 Li :fxxy 0.1668 0.0114 0.0005
9 Li :fyyy 0.1668 0.0114 0.0005
10 Li :fyzz 0.2103 -0.1111 0.0581
11 Li :fxxy -0.4787 0.0111 -0.2286
12 Li :fyyy -0.4787 0.0111 -0.2286
13 Li :fyzz -0.5259 -0.0908 0.4967
14 Li :g500 -0.0319 1.0369 0.3179
15 Li :g500 -0.0319 1.0369 0.3179
16 Li :g500 -0.0215 1.0566 0.2701
17 H :py 0.0729 0.2937 -1.1118
18 H :py -0.2646 -1.0545 4.1361
19 H :py 0.0663 0.7909 -3.6133
20 H :dyz -0.0050 0.0004 -0.0101
21 H :dyz 0.0231 -0.0303 0.0508
22 H :fxxy 0.0266 0.1061 -0.4099
23 H :fyyy 0.0266 0.1061 -0.4099
24 H :fyzz 0.0286 0.1129 -0.4111
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8161 -1.6795 -0.8455 3.0864 -0.0475 0.0000 0.2552
2 Li :dxy 3.6624 7.7662 3.9513 -11.4993 0.2749 -0.0000 -0.8816
3 Li :dxy -1.8170 -1.6450 -0.7677 1.4384 -0.0345 0.0000 0.0924
4 Li :fxyz -0.0275 0.1692 -0.3817 -0.1418 -0.2093 0.0000 1.6050
5 Li :fxyz 0.0825 -0.6063 1.1398 0.0816 0.2101 -0.0000 -1.0098
6 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 0.2887 0.0653
7 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 -0.2887 0.0653
8 Li :g500 -0.2794 -0.5724 -0.3317 1.0837 0.6611 -0.0000 0.2177
9 H :dxy -0.0004 0.0004 -0.0019 0.0017 0.0229 0.0000 0.0113
10 H :dxy 0.0015 -0.0050 0.0238 -0.0041 -0.1549 0.0000 -0.0725
11 H :fxyz -0.0002 0.0042 -0.0075 -0.0025 0.0157 -0.0000 0.0199
Orbital 8 9 10
1 Li :dxy -0.8190 -0.3271 0.1260
2 Li :dxy 9.8995 0.4171 0.3198
3 Li :dxy -0.9553 -0.0290 -0.0248
4 Li :fxyz -0.0071 -0.6896 0.2671
5 Li :fxyz -0.0049 0.1650 -0.1628
6 Li :g500 -1.0931 0.0014 -0.0497
7 Li :g500 -1.0931 0.0014 -0.0497
8 Li :g500 -1.1020 -0.4021 0.0041
9 H :dxy -0.0033 -0.1610 -0.0739
10 H :dxy 0.0283 1.4473 -0.1064
11 H :fxyz 0.0031 0.0060 1.0185
Total CPU time used in SIRIUS : 1.17 seconds
Total wall time used in SIRIUS : 0.29 seconds
Date and time (Linux) : Sat Jan 18 07:32:57 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -8.0261996210760778
Iter. 1: Coupled cluster CC2 energy : -8.0261964957298666
Iter. 2: Coupled cluster CC2 energy : -8.0262982806516874
Iter. 3: Coupled cluster CC2 energy : -8.0263011133076461
Iter. 4: Coupled cluster CC2 energy : -8.0262983891892556
Iter. 5: Coupled cluster CC2 energy : -8.0262987216442614
Iter. 6: Coupled cluster CC2 energy : -8.0262987952202813
Iter. 7: Coupled cluster CC2 energy : -8.0262987645888977
Iter. 8: Coupled cluster CC2 energy : -8.0262987686579077
CC2 energy converged to within 0.10D-07 is -8.026298768658
Final 2-norm of the CC vector function: 4.87071878D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9665753104
Total MP2 energy: -8.0261996211
Total CC2 energy: -8.0262987687
+--------------------------------------------+
! 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 0.1544140148 4.2018190830
2 0.2400824446 6.5329756423
3 0.2569712580 6.9925436329
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.871884753900820
@@ 1 2 -7.786216324050288
@@ 1 3 -7.769327510636482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1887 %
Double Excitation Contribution : 3.8113 %
||T1||/||T2|| : 5.0237
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 | | 0.830907 |
| 1 1 | 3 2 | 47 | | -0.466371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.067223 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.093299 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058649 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.063577 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.043670 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.040103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8029 %
Double Excitation Contribution : 4.1971 %
||T1||/||T2|| : 4.7777
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 | | 0.204853 |
| 1 1 | 2 2 | 46 | | 0.909594 |
| 1 1 | 6 2 | 50 | | 0.210192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.082760 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.055398 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.055447 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.072227 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.087710 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.059696 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.044952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195758
Printed all double excitations greater than 0.040973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0824 %
Double Excitation Contribution : 3.9176 %
||T1||/||T2|| : 4.9524
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 | | 0.473330 |
| 1 1 | 2 2 | 46 | | -0.229571 |
| 1 1 | 3 2 | 47 | | 0.785476 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.049922 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.044025 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.041434 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.057793 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.058595 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.062422 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.073888 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039586
--------------------------
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 0.1368222943 3.7231240178
2 0.2241921375 6.1005783916
3 0.2520408692 6.8583809285
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.889476474390120
@@ 1 2 -7.802106631110932
@@ 1 3 -7.774257899455406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4808 %
Double Excitation Contribution (+/-): 0.0081 % / 0.5111 %
||T1||/||T2|| : 13.8417
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 | | 0.791291 |
| 1 1 | 3 2 | 47 | | -0.510352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017284 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025619 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.025061 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021082 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.018758 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.015675 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.015896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2712 %
Double Excitation Contribution (+/-): 0.0035 % / 0.7253 %
||T1||/||T2|| : 11.6706
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 | | 0.863694 |
| 1 1 | 4 2 | 48 | | -0.258873 |
| 1 1 | 6 2 | 50 | | 0.203599 |
| 1 1 | 7 2 | 51 | | 0.292325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035149 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.026281 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026601 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.032551 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.027293 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.021776 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.017101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.0052 % / 1.1149 %
||T1||/||T2|| : 9.3954
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 | | 0.579894 |
| 1 1 | 3 2 | 47 | | 0.719599 |
| 1 1 | 6 2 | 50 | | 0.260192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.055582 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.029602 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.034156 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021304 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025119 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.025892 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.025716 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.022223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021167
*******************************************************************************
--------------------------
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 0.1909667698 5.1964701454
2 0.2695105068 7.3337539493
3 0.3165767401 8.6144913055
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.835331998821584
@@ 2 2 -7.756788261852374
@@ 2 3 -7.709722028607140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5860 %
Double Excitation Contribution : 4.4140 %
||T1||/||T2|| : 4.6535
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 | | 0.754796 |
| 2 1 | 2 2 | 26 | | -0.566155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066760 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057712 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063548 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062126 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046082 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049705 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.044144 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6104 %
Double Excitation Contribution : 4.3896 %
||T1||/||T2|| : 4.6670
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 | | 0.609410 |
| 2 1 | 2 2 | 26 | | 0.713562 |
| 2 1 | 4 2 | 28 | | 0.258697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057278 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.049317 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.043428 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.053478 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061396 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.043509 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.056188 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.056582 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054118 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057408 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9581 %
Double Excitation Contribution : 4.0419 %
||T1||/||T2|| : 4.8725
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 | | 0.948599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061598 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.052411 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.057055 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.069704 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087838 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059243 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
*******************************************************************************
--------------------------
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 0.1713221456 4.6619127274
2 0.2622744994 7.1368521715
3 0.3053886892 8.3100489541
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.854976623066734
@@ 2 2 -7.764024269262563
@@ 2 3 -7.720910079497720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4487 %
Double Excitation Contribution (+/-): 0.0060 % / 0.5453 %
||T1||/||T2|| : 13.4307
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 | | 0.658802 |
| 2 1 | 2 2 | 26 | | -0.615810 |
| 2 1 | 3 2 | 27 | | -0.317473 |
| 2 1 | 4 2 | 28 | | -0.240561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.020435 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.018943 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020706 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023973 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017820 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9583 %
Double Excitation Contribution (+/-): 0.0047 % / 1.0370 %
||T1||/||T2|| : 9.7464
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 | | 0.737760 |
| 2 1 | 2 2 | 26 | | 0.559579 |
| 2 1 | 3 2 | 27 | | 0.212281 |
| 2 1 | 4 2 | 28 | | 0.264985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033198 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.022675 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.031212 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.032520 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037336 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027063 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.020473 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021277 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1662 %
Double Excitation Contribution (+/-): 0.0047 % / 0.8292 %
||T1||/||T2|| : 10.9055
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 | | -0.405598 |
| 2 1 | 3 2 | 27 | | 0.882263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018996 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020838 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031468 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.028050 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027909 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029457 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018263
*******************************************************************************
--------------------------
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 0.1909667698 5.1964701454
2 0.2695105068 7.3337539493
3 0.3165767401 8.6144913055
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.835331998821581
@@ 3 2 -7.756788261852376
@@ 3 3 -7.709722028607126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5860 %
Double Excitation Contribution : 4.4140 %
||T1||/||T2|| : 4.6535
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 | | 0.754796 |
| 3 1 | 2 2 | 26 | | -0.566155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066760 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057712 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063548 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.062126 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046082 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049705 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.044144 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6104 %
Double Excitation Contribution : 4.3896 %
||T1||/||T2|| : 4.6670
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 | | 0.609410 |
| 3 1 | 2 2 | 26 | | 0.713562 |
| 3 1 | 4 2 | 28 | | 0.258697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057278 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.049317 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.043428 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.053478 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061396 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.043509 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.056188 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.056582 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054118 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.057408 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9581 %
Double Excitation Contribution : 4.0419 %
||T1||/||T2|| : 4.8725
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 | | 0.948599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061598 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.052411 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.057055 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.069704 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087838 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.059243 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.050934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
*******************************************************************************
--------------------------
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 0.1713221456 4.6619127274
2 0.2622744994 7.1368521715
3 0.3053886892 8.3100489541
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.854976623066732
@@ 3 2 -7.764024269262564
@@ 3 3 -7.720910079497713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4487 %
Double Excitation Contribution (+/-): 0.0060 % / 0.5453 %
||T1||/||T2|| : 13.4307
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 | | 0.658802 |
| 3 1 | 2 2 | 26 | | -0.615810 |
| 3 1 | 3 2 | 27 | | -0.317473 |
| 3 1 | 4 2 | 28 | | -0.240561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.020435 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.018943 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020706 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023973 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017820 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9583 %
Double Excitation Contribution (+/-): 0.0047 % / 1.0370 %
||T1||/||T2|| : 9.7464
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 | | 0.737760 |
| 3 1 | 2 2 | 26 | | 0.559579 |
| 3 1 | 3 2 | 27 | | 0.212281 |
| 3 1 | 4 2 | 28 | | 0.264985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033198 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.022675 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.031212 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.032520 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037336 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027063 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.020473 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.021277 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.020467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1662 %
Double Excitation Contribution (+/-): 0.0047 % / 0.8292 %
||T1||/||T2|| : 10.9055
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 | | -0.405598 |
| 3 1 | 3 2 | 27 | | 0.882263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018996 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020838 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031468 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.028050 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.027909 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029457 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018263
*******************************************************************************
--------------------------
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 0.3140517808 8.5457836698
2 0.5744126327 15.6305628436
3 0.5967292123 16.2378278654
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.712246987835405
@@ 4 2 -7.451886135950764
@@ 4 3 -7.429569556352503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6326 %
Double Excitation Contribution : 4.3674 %
||T1||/||T2|| : 4.6794
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 | | 0.967393 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.078491 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.050128 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.069210 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.079909 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077819 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.059244 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043381 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.046059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1358 %
Double Excitation Contribution : 4.8642 %
||T1||/||T2|| : 4.4225
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 | | 0.797765 |
| 4 1 | 3 2 | 14 | | 0.536983 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.045187 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.060202 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.056194 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058309 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057427 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | 0.044276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6944 %
Double Excitation Contribution : 4.3056 %
||T1||/||T2|| : 4.7144
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 | | -0.552757 |
| 4 1 | 3 2 | 14 | | 0.803156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.043403 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.047673 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.043015 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.042597 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.047297 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.043753 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.052867 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059727 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.043596 |
| 4 1 1 1 | 2 11 2 2 | 13 55 | 3505 | -0.041518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195647
Printed all double excitations greater than 0.041500
*******************************************************************************
--------------------------
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 0.3149006545 8.5688826978
2 0.5742017917 15.6248255681
3 0.5955212696 16.2049580728
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.711398114149446
@@ 4 2 -7.452096976952818
@@ 4 3 -7.430777499039865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1173 %
Double Excitation Contribution (+/-): 0.0043 % / 0.8784 %
||T1||/||T2|| : 10.5969
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 | | 0.983830 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.034991 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.023358 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.031857 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.034501 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038682 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.028469 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.022096 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.022707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2131 %
Double Excitation Contribution (+/-): 0.0049 % / 0.7820 %
||T1||/||T2|| : 11.2286
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 | | 0.742362 |
| 4 1 | 3 2 | 14 | | 0.641670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.025293 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.022805 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025261 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025281 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018794 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.017753 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.019099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1986 %
Double Excitation Contribution (+/-): 0.0050 % / 0.7964 %
||T1||/||T2|| : 11.1258
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 | | -0.651077 |
| 4 1 | 3 2 | 14 | | 0.749591 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024289 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.022022 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.023935 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024502 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018038 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022401 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.020687 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.021390 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023735 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.018969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017904
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 : -8.0262987686579077
Iter. 1: Coupled cluster CCSD energy : -8.0347691411854871
Iter. 2: Coupled cluster CCSD energy : -8.0379523760466771
Iter. 3: Coupled cluster CCSD energy : -8.0379435717963457
Iter. 4: Coupled cluster CCSD energy : -8.0379127351140038
Iter. 5: Coupled cluster CCSD energy : -8.0379377561812806
Iter. 6: Coupled cluster CCSD energy : -8.0379452201563311
Iter. 7: Coupled cluster CCSD energy : -8.0379439283921581
Iter. 8: Coupled cluster CCSD energy : -8.0379442219668462
Iter. 9: Coupled cluster CCSD energy : -8.0379442253688271
CCSD energy converged to within 0.10D-07 is -8.037944225369
Final 2-norm of the CC vector function: 8.88230742D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9665753104
Total RSTAR energy: -8.0262987687
Total CCSD energy: -8.0379442254
+--------------------------------------------+
! 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 0.1459882086 3.9725412356
2 0.2333765716 6.3504995547
3 0.2515819287 6.8458925222
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.891956016720699
@@ 1 2 -7.804567653795884
@@ 1 3 -7.786362296668123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7018 %
Double Excitation Contribution : 8.2982 %
||T1||/||T2|| : 3.3243
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 | | 0.805349 |
| 1 1 | 3 2 | 47 | | -0.463504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.078213 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.120911 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083238 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099460 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063187 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.070440 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062201 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.058670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7809 %
Double Excitation Contribution : 8.2191 %
||T1||/||T2|| : 3.3417
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 | | 0.895169 |
| 1 1 | 6 2 | 50 | | 0.207869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097514 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.079602 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.094862 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123129 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086565 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061512 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.079597 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.191605
Printed all double excitations greater than 0.057338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6956 %
Double Excitation Contribution : 7.3044 %
||T1||/||T2|| : 3.5624
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 | | 0.489481 |
| 1 1 | 3 2 | 47 | | 0.763008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063404 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.072246 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.077994 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.106248 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063905 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.064272 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.062450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.192557
Printed all double excitations greater than 0.054053
--------------------------
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 0.1332701614 3.6264655649
2 0.2199305108 5.9846136284
3 0.2473772668 6.7314778530
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.904674063995331
@@ 1 2 -7.818013714587138
@@ 1 3 -7.790566958521581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7914 %
Double Excitation Contribution (+/-): 0.0107 % / 1.1978 %
||T1||/||T2|| : 9.0412
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 | | 0.795126 |
| 1 1 | 3 2 | 47 | | -0.508747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022918 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033990 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038404 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031659 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028535 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027797 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023512 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4117 %
Double Excitation Contribution (+/-): 0.0037 % / 1.5846 %
||T1||/||T2|| : 7.8715
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 | | 0.871898 |
| 1 1 | 4 2 | 48 | | -0.253455 |
| 1 1 | 6 2 | 50 | | 0.205992 |
| 1 1 | 7 2 | 51 | | 0.284002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043926 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039209 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034752 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047118 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037555 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029616 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037202 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028009 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9935 %
Double Excitation Contribution (+/-): 0.0059 % / 2.0006 %
||T1||/||T2|| : 6.9883
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 | | 0.576067 |
| 1 1 | 3 2 | 47 | | 0.722689 |
| 1 1 | 6 2 | 50 | | 0.256825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.063182 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033558 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.046305 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.028494 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028593 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032027 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035617 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.030850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028331
*******************************************************************************
--------------------------
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 0.1827948649 4.9741013014
2 0.2636004775 7.1729338712
3 0.3086016242 8.3974773629
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855149360430949
@@ 2 2 -7.774343747868651
@@ 2 3 -7.729342601204788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2753 %
Double Excitation Contribution : 8.7247 %
||T1||/||T2|| : 3.2345
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 | | 0.725605 |
| 2 1 | 2 2 | 26 | | -0.562705 |
| 2 1 | 3 2 | 27 | | -0.201986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.075257 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072898 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076135 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090160 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063750 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059397 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061351 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062651 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059851 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062584 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191076
Printed all double excitations greater than 0.059075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9608 %
Double Excitation Contribution : 8.0392 %
||T1||/||T2|| : 3.3822
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 | | 0.615021 |
| 2 1 | 2 2 | 26 | | 0.682993 |
| 2 1 | 4 2 | 28 | | 0.256957 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059353 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060990 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081850 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060567 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057200 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.068064 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069750 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069184 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081045 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057034 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.191792
Printed all double excitations greater than 0.056707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7219 %
Double Excitation Contribution : 8.2781 %
||T1||/||T2|| : 3.3287
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 | | 0.922730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084935 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063194 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085151 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093838 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125998 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086931 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065030 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086369 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063890 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.059835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191543
Printed all double excitations greater than 0.057543
*******************************************************************************
--------------------------
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 0.1658481576 4.5129579367
2 0.2573490351 7.0028234692
3 0.2986216592 8.1259087013
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.872096067777788
@@ 2 2 -7.780595190304538
@@ 2 3 -7.739322566189584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4696 %
Double Excitation Contribution (+/-): 0.0081 % / 1.5224 %
||T1||/||T2|| : 8.0213
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 | | 0.659686 |
| 2 1 | 2 2 | 26 | | -0.614737 |
| 2 1 | 3 2 | 27 | | -0.308759 |
| 2 1 | 4 2 | 28 | | -0.236801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029394 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028952 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030157 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037711 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027120 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025584 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024958 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025619 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0318 %
Double Excitation Contribution (+/-): 0.0055 % / 1.9627 %
||T1||/||T2|| : 7.0575
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 | | 0.728593 |
| 2 1 | 2 2 | 26 | | 0.566545 |
| 2 1 | 3 2 | 27 | | 0.198158 |
| 2 1 | 4 2 | 28 | | 0.270864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036285 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036743 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037587 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049114 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035967 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028271 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034348 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0870 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9079 %
||T1||/||T2|| : 7.1605
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 | | -0.379344 |
| 2 1 | 3 2 | 27 | | 0.887292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043503 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041808 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039921 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049192 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038022 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031115 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027662
*******************************************************************************
--------------------------
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 0.1827948649 4.9741013014
2 0.2636004775 7.1729338712
3 0.3086016242 8.3974773629
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855149360430947
@@ 3 2 -7.774343747868658
@@ 3 3 -7.729342601204797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2753 %
Double Excitation Contribution : 8.7247 %
||T1||/||T2|| : 3.2345
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 | | 0.725605 |
| 3 1 | 2 2 | 26 | | -0.562705 |
| 3 1 | 3 2 | 27 | | -0.201986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.075257 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.072898 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076135 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090160 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063750 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059397 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061351 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062651 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.059851 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062584 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191076
Printed all double excitations greater than 0.059075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9608 %
Double Excitation Contribution : 8.0392 %
||T1||/||T2|| : 3.3822
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 | | 0.615021 |
| 3 1 | 2 2 | 26 | | 0.682993 |
| 3 1 | 4 2 | 28 | | 0.256957 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059353 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.060990 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081850 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060567 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057200 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.068064 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.069750 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069184 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081045 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057034 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.191792
Printed all double excitations greater than 0.056707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7219 %
Double Excitation Contribution : 8.2781 %
||T1||/||T2|| : 3.3287
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 | | 0.922730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084935 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063194 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.085151 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.093838 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125998 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.086931 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065030 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086369 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063890 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.059835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191543
Printed all double excitations greater than 0.057543
*******************************************************************************
--------------------------
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 0.1658481576 4.5129579367
2 0.2573490351 7.0028234692
3 0.2986216592 8.1259087013
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.872096067777790
@@ 3 2 -7.780595190304543
@@ 3 3 -7.739322566189593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4696 %
Double Excitation Contribution (+/-): 0.0081 % / 1.5224 %
||T1||/||T2|| : 8.0213
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 | | 0.659686 |
| 3 1 | 2 2 | 26 | | -0.614737 |
| 3 1 | 3 2 | 27 | | -0.308759 |
| 3 1 | 4 2 | 28 | | -0.236801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029394 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028952 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030157 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037711 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027120 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025584 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024958 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025619 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0318 %
Double Excitation Contribution (+/-): 0.0055 % / 1.9627 %
||T1||/||T2|| : 7.0575
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 | | 0.728593 |
| 3 1 | 2 2 | 26 | | 0.566545 |
| 3 1 | 3 2 | 27 | | 0.198158 |
| 3 1 | 4 2 | 28 | | 0.270864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036285 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036743 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037587 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049114 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.035967 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028271 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034348 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198022
Printed all double excitations greater than 0.028058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0870 %
Double Excitation Contribution (+/-): 0.0052 % / 1.9079 %
||T1||/||T2|| : 7.1605
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 | | -0.379344 |
| 3 1 | 3 2 | 27 | | 0.887292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043503 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.041808 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.039921 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049192 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038022 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031115 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198078
Printed all double excitations greater than 0.027662
*******************************************************************************
--------------------------
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 0.3072262658 8.3600519587
2 0.5561733711 15.1342472875
3 0.5837232128 15.8839166151
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.730717959545255
@@ 4 2 -7.481770854301805
@@ 4 3 -7.454221012594262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7360 %
Double Excitation Contribution : 8.2640 %
||T1||/||T2|| : 3.3318
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 | | 0.946852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093119 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058355 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.091008 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.095780 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116950 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.083915 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073417 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080362 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061214 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.064928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191558
Printed all double excitations greater than 0.057494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5676 %
Double Excitation Contribution : 29.4324 %
||T1||/||T2|| : 1.5484
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 | | 0.534953 |
| 4 1 | 3 2 | 14 | | 0.625529 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.130047 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.130047 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.171942 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.141121 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.141121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8836
Printed all single excitations greater than 0.168009
Printed all double excitations greater than 0.108503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6341 %
Double Excitation Contribution : 16.3659 %
||T1||/||T2|| : 2.2606
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 | | -0.786973 |
| 4 1 | 3 2 | 14 | | 0.461578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.084420 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.084421 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.081901 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.088060 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.088060 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.086322 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.084831 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.082613 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.085558 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.096504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.182903
Printed all double excitations greater than 0.080910
*******************************************************************************
--------------------------
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 0.3070239179 8.3545457909
2 0.5661475939 15.4056596970
3 0.5869718245 15.9723158369
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.730920307495893
@@ 4 2 -7.471796631475672
@@ 4 3 -7.450972400869340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9495 %
Double Excitation Contribution (+/-): 0.0047 % / 2.0458 %
||T1||/||T2|| : 6.9114
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 | | 0.977658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047290 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029654 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.046411 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048234 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059967 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.042930 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037883 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041135 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031505 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0303 %
Double Excitation Contribution (+/-): 0.0059 % / 1.9638 %
||T1||/||T2|| : 7.0548
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 | | 0.750083 |
| 4 1 | 3 2 | 14 | | 0.622648 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036059 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035126 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.036835 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042709 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029895 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030309 |
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028435 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028631 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028483 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9524 %
Double Excitation Contribution (+/-): 0.0057 % / 2.0419 %
||T1||/||T2|| : 6.9165
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 | | -0.630923 |
| 4 1 | 3 2 | 14 | | 0.758223 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030914 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030229 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032085 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037664 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035073 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034235 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034672 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044023 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031755 |
| 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.029868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197942
Printed all double excitations greater than 0.028619
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 : -8.0379442253688271
Iter. 1: Coupled cluster CC3 energy : -8.0380733239593809
Iter. 2: Coupled cluster CC3 energy : -8.0380946120523387
Iter. 3: Coupled cluster CC3 energy : -8.0381020387107096
Iter. 4: Coupled cluster CC3 energy : -8.0381035593043109
Iter. 5: Coupled cluster CC3 energy : -8.0381035912859247
Iter. 6: Coupled cluster CC3 energy : -8.0381034947049308
Iter. 7: Coupled cluster CC3 energy : -8.0381034967589216
CC3 energy converged to within 0.10D-07 is -8.038103496759
Final 2-norm of the CC vector function: 1.56144419D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9665753104
Total RSTAR energy: -8.0379442254
Total CC3 energy: -8.0381034968
+--------------------------------------------+
! 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= 0.251582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1456782105 3.9641057579
2 0.2332830374 6.3479543598
3 0.2514670323 6.8427660328
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.892425286225070
@@ 1 2 -7.804820459380866
@@ 1 3 -7.786636464430085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4946 %
Double Excitation Contribution : 8.5054 %
||T1||/||T2|| : 3.2798
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 | | 0.803955 |
| 1 1 | 3 2 | 47 | | -0.463556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6689 %
Double Excitation Contribution : 8.3311 %
||T1||/||T2|| : 3.3171
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 | | 0.894561 |
| 1 1 | 6 2 | 50 | | 0.207891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098642 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.080600 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.095500 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124006 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086857 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.062030 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.080013 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5749 %
Double Excitation Contribution : 7.4251 %
||T1||/||T2|| : 3.5310
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 | | 0.490457 |
| 1 1 | 3 2 | 47 | | 0.761660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063926 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.073259 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.078664 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.107346 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064041 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.065038 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.062898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.192432
Printed all double excitations greater than 0.054498
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= 0.251467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145678 3.964106
2 0.233283 6.347954
3 0.251467 6.842766
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 -7.786636461711433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4946 %
Double Excitation Contribution : 8.5054 %
||T1||/||T2|| : 3.2798
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 | | 0.803955 |
| 1 1 | 3 2 | 47 | | -0.463556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6689 %
Double Excitation Contribution : 8.3311 %
||T1||/||T2|| : 3.3171
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 | | 0.894561 |
| 1 1 | 6 2 | 50 | | 0.207891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098642 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.080600 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.095500 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124006 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086857 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.062030 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.080013 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5749 %
Double Excitation Contribution : 7.4251 %
||T1||/||T2|| : 3.5310
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 | | 0.490456 |
| 1 1 | 3 2 | 47 | | 0.761660 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063926 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.073259 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.078664 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.107346 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064041 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.065038 |
| 1 1 1 1 | 13 3 2 2 | 57 47 | 1643 | -0.062898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.192432
Printed all double excitations greater than 0.054498
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= 0.233283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145679 3.964136
2 0.233284 6.347967
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 -7.804819989581595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4946 %
Double Excitation Contribution : 8.5054 %
||T1||/||T2|| : 3.2798
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 | | 0.803955 |
| 1 1 | 3 2 | 47 | | -0.463556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6689 %
Double Excitation Contribution : 8.3311 %
||T1||/||T2|| : 3.3171
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 | | 0.894561 |
| 1 1 | 6 2 | 50 | | 0.207891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.098642 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.080600 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.095500 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.124006 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086857 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.062030 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | 1642 | -0.080013 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | 1757 | 0.058644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145685 3.964277
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 -7.892418975634251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4946 %
Double Excitation Contribution : 8.5054 %
||T1||/||T2|| : 3.2798
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 | | 0.803955 |
| 1 1 | 3 2 | 47 | | -0.463556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.079416 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.122971 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.084051 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100663 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063281 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.071388 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | 1641 | -0.062726 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.059149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058328
--------------------------
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= 0.247377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1332557234 3.6260726887
2 0.2199036752 5.9838833942
3 0.2473104177 6.7296587963
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.904847773320124
@@ 1 2 -7.818199821589253
@@ 1 3 -7.790793079016469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.0112 % / 1.2227 %
||T1||/||T2|| : 8.9466
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 | | 0.795038 |
| 1 1 | 3 2 | 47 | | -0.508762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3841 %
Double Excitation Contribution (+/-): 0.0039 % / 1.6119 %
||T1||/||T2|| : 7.8029
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 | | 0.871945 |
| 1 1 | 4 2 | 48 | | -0.253458 |
| 1 1 | 6 2 | 50 | | 0.206086 |
| 1 1 | 7 2 | 51 | | 0.283871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044511 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039825 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034999 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047572 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037659 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029931 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037452 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028024 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9586 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0352 %
||T1||/||T2|| : 6.9271
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 | | 0.576126 |
| 1 1 | 3 2 | 47 | | 0.722592 |
| 1 1 | 6 2 | 50 | | 0.256605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064056 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033750 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.046750 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028798 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032361 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035894 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028576
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= 0.247310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133256 3.626073
2 0.219904 5.983883
3 0.247310 6.729659
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 -7.790793080767851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.0112 % / 1.2227 %
||T1||/||T2|| : 8.9466
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 | | 0.795038 |
| 1 1 | 3 2 | 47 | | -0.508762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3841 %
Double Excitation Contribution (+/-): 0.0039 % / 1.6119 %
||T1||/||T2|| : 7.8029
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 | | 0.871945 |
| 1 1 | 4 2 | 48 | | -0.253458 |
| 1 1 | 6 2 | 50 | | 0.206086 |
| 1 1 | 7 2 | 51 | | 0.283871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044511 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039825 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034999 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047572 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037659 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029931 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037452 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028024 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9586 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0352 %
||T1||/||T2|| : 6.9271
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 | | 0.576126 |
| 1 1 | 3 2 | 47 | | 0.722592 |
| 1 1 | 6 2 | 50 | | 0.256605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064056 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.033750 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.046750 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.028798 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032361 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035894 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028576
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= 0.219904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133255 3.626051
2 0.219903 5.983870
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.818200323686000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.0112 % / 1.2227 %
||T1||/||T2|| : 8.9466
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 | | 0.795038 |
| 1 1 | 3 2 | 47 | | -0.508762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3841 %
Double Excitation Contribution (+/-): 0.0039 % / 1.6119 %
||T1||/||T2|| : 7.8029
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 | | 0.871945 |
| 1 1 | 4 2 | 48 | | -0.253458 |
| 1 1 | 6 2 | 50 | | 0.206086 |
| 1 1 | 7 2 | 51 | | 0.283872 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044511 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039825 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034999 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.047572 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037659 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029931 |
| 1 1 1 1 | 13 2 2 2 | 57 46 | (-) 1642 | -0.037452 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.028024 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.025938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025423
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133252 3.625984
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 -7.904851035172149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.0112 % / 1.2227 %
||T1||/||T2|| : 8.9466
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 | | 0.795038 |
| 1 1 | 3 2 | 47 | | -0.508762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.023237 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034431 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038749 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031941 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.028831 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.027939 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.023647 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022217
*******************************************************************************
--------------------------
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= 0.308602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1826088095 4.9690384758
2 0.2634845901 7.1697804144
3 0.3085175285 8.3951890024
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.855494687246780
@@ 2 2 -7.774618906668257
@@ 2 3 -7.729585968301881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1179 %
Double Excitation Contribution : 8.8821 %
||T1||/||T2|| : 3.2029
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 | | 0.724377 |
| 2 1 | 2 2 | 26 | | -0.562746 |
| 2 1 | 3 2 | 27 | | -0.201982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8262 %
Double Excitation Contribution : 8.1738 %
||T1||/||T2|| : 3.3518
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 | | 0.615444 |
| 2 1 | 2 2 | 26 | | 0.681646 |
| 2 1 | 4 2 | 28 | | 0.256979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6047 %
Double Excitation Contribution : 8.3953 %
||T1||/||T2|| : 3.3032
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 | | 0.922117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057949
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= 0.308518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182609 4.969039
2 0.263485 7.169780
3 0.308518 8.395189
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 -7.729585965927666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1179 %
Double Excitation Contribution : 8.8821 %
||T1||/||T2|| : 3.2029
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 | | 0.724377 |
| 2 1 | 2 2 | 26 | | -0.562746 |
| 2 1 | 3 2 | 27 | | -0.201982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8262 %
Double Excitation Contribution : 8.1738 %
||T1||/||T2|| : 3.3518
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 | | 0.615444 |
| 2 1 | 2 2 | 26 | | 0.681646 |
| 2 1 | 4 2 | 28 | | 0.256979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6047 %
Double Excitation Contribution : 8.3953 %
||T1||/||T2|| : 3.3032
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 | | 0.922117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057949
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= 0.263485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182611 4.969098
2 0.263486 7.169823
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 -7.774617327954344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1179 %
Double Excitation Contribution : 8.8821 %
||T1||/||T2|| : 3.2029
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 | | 0.724383 |
| 2 1 | 2 2 | 26 | | -0.562740 |
| 2 1 | 3 2 | 27 | | -0.201981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8262 %
Double Excitation Contribution : 8.1738 %
||T1||/||T2|| : 3.3518
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 | | 0.615437 |
| 2 1 | 2 2 | 26 | | 0.681651 |
| 2 1 | 4 2 | 28 | | 0.256981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060088 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061413 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082535 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060835 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069075 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070733 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057180
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182615 4.969203
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 -7.855488642623750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1179 %
Double Excitation Contribution : 8.8821 %
||T1||/||T2|| : 3.2029
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 | | 0.724383 |
| 2 1 | 2 2 | 26 | | -0.562740 |
| 2 1 | 3 2 | 27 | | -0.201981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059606
*******************************************************************************
--------------------------
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= 0.298622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657864751 4.5112794710
2 0.2572818331 7.0009948099
3 0.2985616121 8.1242747366
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.872317021649602
@@ 2 2 -7.780821663687654
@@ 2 3 -7.739541884682028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
||T1||/||T2|| : 7.9414
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 | | 0.659463 |
| 2 1 | 2 2 | 26 | | -0.614768 |
| 2 1 | 3 2 | 27 | | -0.308557 |
| 2 1 | 4 2 | 28 | | -0.236976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9987 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
||T1||/||T2|| : 6.9976
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 | | 0.728575 |
| 2 1 | 2 2 | 26 | | 0.566447 |
| 2 1 | 4 2 | 28 | | 0.270933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0531 %
Double Excitation Contribution (+/-): 0.0055 % / 1.9414 %
||T1||/||T2|| : 7.0968
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 | | -0.378540 |
| 2 1 | 3 2 | 27 | | 0.887443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027906
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= 0.298562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165786 4.511279
2 0.257282 7.000995
3 0.298562 8.124275
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 -7.739541886093003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
||T1||/||T2|| : 7.9414
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 | | 0.659463 |
| 2 1 | 2 2 | 26 | | -0.614768 |
| 2 1 | 3 2 | 27 | | -0.308557 |
| 2 1 | 4 2 | 28 | | -0.236976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9987 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
||T1||/||T2|| : 6.9976
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 | | 0.728575 |
| 2 1 | 2 2 | 26 | | 0.566447 |
| 2 1 | 4 2 | 28 | | 0.270933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0531 %
Double Excitation Contribution (+/-): 0.0055 % / 1.9414 %
||T1||/||T2|| : 7.0968
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 | | -0.378540 |
| 2 1 | 3 2 | 27 | | 0.887443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027906
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= 0.257282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165786 4.511262
2 0.257281 7.000971
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 -7.780822529747651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
||T1||/||T2|| : 7.9414
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 | | 0.659465 |
| 2 1 | 2 2 | 26 | | -0.614767 |
| 2 1 | 3 2 | 27 | | -0.308556 |
| 2 1 | 4 2 | 28 | | -0.236976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9987 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
||T1||/||T2|| : 6.9976
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 | | 0.728572 |
| 2 1 | 2 2 | 26 | | 0.566449 |
| 2 1 | 4 2 | 28 | | 0.270934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028532 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028294
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165784 4.511224
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 -7.872319066029783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
||T1||/||T2|| : 7.9414
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 | | 0.659465 |
| 2 1 | 2 2 | 26 | | -0.614767 |
| 2 1 | 3 2 | 27 | | -0.308556 |
| 2 1 | 4 2 | 28 | | -0.236976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
| 2 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
*******************************************************************************
--------------------------
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= 0.308602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1826088095 4.9690384758
2 0.2634845901 7.1697804144
3 0.3085175285 8.3951890024
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.855494687246781
@@ 3 2 -7.774618906668256
@@ 3 3 -7.729585968301887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1179 %
Double Excitation Contribution : 8.8821 %
||T1||/||T2|| : 3.2029
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 | | 0.724377 |
| 3 1 | 2 2 | 26 | | -0.562746 |
| 3 1 | 3 2 | 27 | | -0.201982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8262 %
Double Excitation Contribution : 8.1738 %
||T1||/||T2|| : 3.3518
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 | | 0.615444 |
| 3 1 | 2 2 | 26 | | 0.681646 |
| 3 1 | 4 2 | 28 | | 0.256979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6047 %
Double Excitation Contribution : 8.3953 %
||T1||/||T2|| : 3.3032
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 | | 0.922117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057949
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= 0.308518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182609 4.969039
2 0.263485 7.169780
3 0.308518 8.395189
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 -7.729585965927673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1179 %
Double Excitation Contribution : 8.8821 %
||T1||/||T2|| : 3.2029
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 | | 0.724377 |
| 3 1 | 2 2 | 26 | | -0.562746 |
| 3 1 | 3 2 | 27 | | -0.201982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076246 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073851 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076636 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090851 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063871 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8262 %
Double Excitation Contribution : 8.1738 %
||T1||/||T2|| : 3.3518
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 | | 0.615444 |
| 3 1 | 2 2 | 26 | | 0.681646 |
| 3 1 | 4 2 | 28 | | 0.256979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060089 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061414 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082536 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060836 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069074 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070732 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6047 %
Double Excitation Contribution : 8.3953 %
||T1||/||T2|| : 3.3032
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 | | 0.922117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086028 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.063583 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.086231 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094454 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126941 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087192 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065594 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.086826 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063917 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.060073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.191421
Printed all double excitations greater than 0.057949
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= 0.263485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182611 4.969098
2 0.263486 7.169823
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 -7.774617327954342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1179 %
Double Excitation Contribution : 8.8821 %
||T1||/||T2|| : 3.2029
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 | | 0.724383 |
| 3 1 | 2 2 | 26 | | -0.562740 |
| 3 1 | 3 2 | 27 | | -0.201981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8262 %
Double Excitation Contribution : 8.1738 %
||T1||/||T2|| : 3.3518
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 | | 0.615437 |
| 3 1 | 2 2 | 26 | | 0.681651 |
| 3 1 | 4 2 | 28 | | 0.256981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060088 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.057239 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.061413 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082535 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.060835 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.057566 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.069075 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.070733 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069713 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.081689 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.059826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.191652
Printed all double excitations greater than 0.057180
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182615 4.969203
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 -7.855488642623750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1179 %
Double Excitation Contribution : 8.8821 %
||T1||/||T2|| : 3.2029
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 | | 0.724383 |
| 3 1 | 2 2 | 26 | | -0.562740 |
| 3 1 | 3 2 | 27 | | -0.201981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076247 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.073852 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076637 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.090852 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.063872 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | 2166 | 0.059930 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | 2169 | -0.061638 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063700 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.060834 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063217 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059606
*******************************************************************************
--------------------------
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= 0.298622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657864751 4.5112794710
2 0.2572818331 7.0009948099
3 0.2985616121 8.1242747366
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.872317021649601
@@ 3 2 -7.780821663687653
@@ 3 3 -7.739541884682037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
||T1||/||T2|| : 7.9414
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 | | 0.659463 |
| 3 1 | 2 2 | 26 | | -0.614768 |
| 3 1 | 3 2 | 27 | | -0.308557 |
| 3 1 | 4 2 | 28 | | -0.236976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9987 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
||T1||/||T2|| : 6.9976
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 | | 0.728575 |
| 3 1 | 2 2 | 26 | | 0.566447 |
| 3 1 | 4 2 | 28 | | 0.270933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0531 %
Double Excitation Contribution (+/-): 0.0055 % / 1.9414 %
||T1||/||T2|| : 7.0968
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 | | -0.378540 |
| 3 1 | 3 2 | 27 | | 0.887443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027906
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= 0.298562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165786 4.511279
2 0.257282 7.000995
3 0.298562 8.124275
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 -7.739541886093008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
||T1||/||T2|| : 7.9414
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 | | 0.659463 |
| 3 1 | 2 2 | 26 | | -0.614768 |
| 3 1 | 3 2 | 27 | | -0.308557 |
| 3 1 | 4 2 | 28 | | -0.236976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9987 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
||T1||/||T2|| : 6.9976
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 | | 0.728575 |
| 3 1 | 2 2 | 26 | | 0.566447 |
| 3 1 | 4 2 | 28 | | 0.270933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028533 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0531 %
Double Excitation Contribution (+/-): 0.0055 % / 1.9414 %
||T1||/||T2|| : 7.0968
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 | | -0.378540 |
| 3 1 | 3 2 | 27 | | 0.887443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044104 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042381 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040202 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049625 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038145 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031419 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | (-) 2345 | 0.034879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027906
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= 0.257282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165786 4.511262
2 0.257281 7.000971
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 -7.780822529747650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
||T1||/||T2|| : 7.9414
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 | | 0.659465 |
| 3 1 | 2 2 | 26 | | -0.614767 |
| 3 1 | 3 2 | 27 | | -0.308556 |
| 3 1 | 4 2 | 28 | | -0.236976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9987 %
Double Excitation Contribution (+/-): 0.0058 % / 1.9955 %
||T1||/||T2|| : 6.9976
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 | | 0.728572 |
| 3 1 | 2 2 | 26 | | 0.566449 |
| 3 1 | 4 2 | 28 | | 0.270934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036760 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037222 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037835 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049510 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036082 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.028532 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.034551 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.028294
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165784 4.511224
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 -7.872319066029783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4391 %
Double Excitation Contribution (+/-): 0.0084 % / 1.5525 %
||T1||/||T2|| : 7.9414
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 | | 0.659465 |
| 3 1 | 2 2 | 26 | | -0.614767 |
| 3 1 | 3 2 | 27 | | -0.308556 |
| 3 1 | 4 2 | 28 | | -0.236976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029839 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029375 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030420 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.038056 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027234 |
| 3 1 1 1 | 9 2 1 2 | 9 46 | (-) 2169 | 0.025741 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025411 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.025059 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025916 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024987
*******************************************************************************
--------------------------
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= 0.583723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3071366481 8.3576133370
2 0.5544950551 15.0885779856
3 0.5830629915 15.8659510800
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.730966848636700
@@ 4 2 -7.483608441703245
@@ 4 3 -7.455040505269397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6061 %
Double Excitation Contribution : 8.3939 %
||T1||/||T2|| : 3.3035
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 | | 0.946154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094339 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058720 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092195 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096420 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117904 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084156 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074091 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080788 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061226 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191422
Printed all double excitations greater than 0.057944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.1028 %
Double Excitation Contribution : 33.8972 %
||T1||/||T2|| : 1.3965
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 | | 0.507350 |
| 4 1 | 3 2 | 14 | | 0.613468 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146039 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146039 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189646 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.153385 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.153385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8714
Printed all single excitations greater than 0.162607
Printed all double excitations greater than 0.116443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7253 %
Double Excitation Contribution : 18.2747 %
||T1||/||T2|| : 2.1147
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 | | -0.803677 |
| 4 1 | 3 2 | 14 | | 0.409077 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.096966 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.086449 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.096966 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092812 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094728 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.086449 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094728 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.087862 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.088925 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.086449 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088869 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.099831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.180804
Printed all double excitations greater than 0.085498
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= 0.583063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307137 8.357614
2 0.554495 15.088585
3 0.583063 15.865954
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 -7.455040396465495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6061 %
Double Excitation Contribution : 8.3939 %
||T1||/||T2|| : 3.3035
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 | | 0.946154 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094339 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058720 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092195 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096420 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117904 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084156 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074091 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080788 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061226 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191422
Printed all double excitations greater than 0.057944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.1030 %
Double Excitation Contribution : 33.8970 %
||T1||/||T2|| : 1.3965
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 | | 0.507354 |
| 4 1 | 3 2 | 14 | | 0.613466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146038 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146038 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189645 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.153385 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.153385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8714
Printed all single excitations greater than 0.162607
Printed all double excitations greater than 0.116442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7252 %
Double Excitation Contribution : 18.2748 %
||T1||/||T2|| : 2.1147
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 | | -0.803675 |
| 4 1 | 3 2 | 14 | | 0.409080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.096967 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.086450 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.096967 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.092813 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094728 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.086450 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094728 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.087862 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.088924 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.086449 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088869 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.099831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.180804
Printed all double excitations greater than 0.085498
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= 0.554495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307138 8.357639
2 0.554506 15.088887
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 -7.483597100750038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6061 %
Double Excitation Contribution : 8.3939 %
||T1||/||T2|| : 3.3035
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 | | 0.946155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094339 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058720 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092195 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096420 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117904 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084156 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074091 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080788 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061226 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191422
Printed all double excitations greater than 0.057944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.1030 %
Double Excitation Contribution : 33.8970 %
||T1||/||T2|| : 1.3965
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 | | 0.507355 |
| 4 1 | 3 2 | 14 | | 0.613466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.146038 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.146038 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.189645 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.153385 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.153385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8714
Printed all single excitations greater than 0.162607
Printed all double excitations greater than 0.116442
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307146 8.357862
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 -7.730957709487456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6123 %
Double Excitation Contribution : 8.3877 %
||T1||/||T2|| : 3.3049
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 | | 0.946187 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.094271 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.058696 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.092133 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096382 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117859 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084144 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.074062 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.080777 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.061228 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.065256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191429
Printed all double excitations greater than 0.057923
*******************************************************************************
--------------------------
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= 0.586972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3069683633 8.3530340736
2 0.5660774606 15.4037512736
3 0.5868886031 15.9700512673
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.731135133477508
@@ 4 2 -7.472026036136802
@@ 4 3 -7.451214893662147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9141 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0808 %
||T1||/||T2|| : 6.8514
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 | | 0.977483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0012 %
||T1||/||T2|| : 6.9867
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 | | 0.750958 |
| 4 1 | 3 2 | 14 | | 0.621310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036662 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035703 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037215 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043178 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030064 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030677 |
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028656 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029018 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028647 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9105 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0835 %
||T1||/||T2|| : 6.8454
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 | | -0.629315 |
| 4 1 | 3 2 | 14 | | 0.759278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031317 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030608 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032311 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037932 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035567 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034711 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034958 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044466 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031900 |
| 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.030091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028910
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= 0.586889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306968 8.353034
2 0.566077 15.403751
3 0.586889 15.970051
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 -7.451214895648818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9141 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0808 %
||T1||/||T2|| : 6.8514
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 | | 0.977483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0012 %
||T1||/||T2|| : 6.9867
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 | | 0.750958 |
| 4 1 | 3 2 | 14 | | 0.621310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036662 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035703 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037215 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043178 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030064 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030677 |
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028656 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029018 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028647 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9105 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0835 %
||T1||/||T2|| : 6.8454
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 | | -0.629315 |
| 4 1 | 3 2 | 14 | | 0.759278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.031317 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.030608 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032311 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037932 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035567 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034711 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.034958 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044466 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.031900 |
| 4 1 1 1 | 2 11 2 2 | 13 55 | (-) 3505 | 0.030091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197899
Printed all double excitations greater than 0.028910
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= 0.566077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306968 8.353018
2 0.566077 15.403738
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 -7.472026510745392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9141 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0808 %
||T1||/||T2|| : 6.8514
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 | | 0.977483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution (+/-): 0.0063 % / 2.0012 %
||T1||/||T2|| : 6.9867
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 | | 0.750958 |
| 4 1 | 3 2 | 14 | | 0.621310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036662 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.035703 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037215 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043178 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030064 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | -0.030677 |
| 4 1 1 1 | 2 7 2 2 | 13 51 | (-) 3417 | 0.028656 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.029018 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028647 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306961 8.352832
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 -7.731142565766670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9141 %
Double Excitation Contribution (+/-): 0.0050 % / 2.0808 %
||T1||/||T2|| : 6.8514
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 | | 0.977483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047996 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.029873 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.047088 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048631 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060508 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043092 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.038261 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.041388 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.031529 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.033748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028885
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9665753104
Total MP2 energy: -8.0261996211
Total CC2 energy: -8.0262987687
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1544140 | 4.20182 | 33889.959 | 96.19 |
| ^1A1 | 2 | 0.2400824 | 6.53298 | 52692.006 | 95.80 |
| ^1A1 | 3 | 0.2569713 | 6.99254 | 56398.672 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1368223 | 3.72312 | 30029.022 | 99.48 |
| ^3A1 | 2 | 0.2241921 | 6.10058 | 49204.486 | 99.27 |
| ^3A1 | 3 | 0.2520409 | 6.85838 | 55316.576 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1909668 | 5.19647 | 41912.361 | 95.59 |
| ^1B1 | 2 | 0.2695105 | 7.33375 | 59150.719 | 95.61 |
| ^1B1 | 3 | 0.3165767 | 8.61449 | 69480.563 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1713221 | 4.66191 | 37600.864 | 99.45 |
| ^3B1 | 2 | 0.2622745 | 7.13685 | 57562.599 | 98.96 |
| ^3B1 | 3 | 0.3053887 | 8.31005 | 67025.069 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1909668 | 5.19647 | 41912.361 | 95.59 |
| ^1B2 | 2 | 0.2695105 | 7.33375 | 59150.719 | 95.61 |
| ^1B2 | 3 | 0.3165767 | 8.61449 | 69480.563 | 95.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1713221 | 4.66191 | 37600.864 | 99.45 |
| ^3B2 | 2 | 0.2622745 | 7.13685 | 57562.599 | 98.96 |
| ^3B2 | 3 | 0.3053887 | 8.31005 | 67025.069 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3140518 | 8.54578 | 68926.398 | 95.63 |
| ^1A2 | 2 | 0.5744126 | 15.63056 | 126069.000 | 95.14 |
| ^1A2 | 3 | 0.5967292 | 16.23783 | 130966.923 | 95.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3149007 | 8.56888 | 69112.704 | 99.12 |
| ^3A2 | 2 | 0.5742018 | 15.62483 | 126022.725 | 99.21 |
| ^3A2 | 3 | 0.5955213 | 16.20496 | 130701.810 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8718847539
2 ^1A1 -7.7862163241
3 ^1A1 -7.7693275106
1 ^3A1 -7.8894764744
2 ^3A1 -7.8021066311
3 ^3A1 -7.7742578995
1 ^1B1 -7.8353319988
2 ^1B1 -7.7567882619
3 ^1B1 -7.7097220286
1 ^3B1 -7.8549766231
2 ^3B1 -7.7640242693
3 ^3B1 -7.7209100795
1 ^1B2 -7.8353319988
2 ^1B2 -7.7567882619
3 ^1B2 -7.7097220286
1 ^3B2 -7.8549766231
2 ^3B2 -7.7640242693
3 ^3B2 -7.7209100795
1 ^1A2 -7.7122469878
2 ^1A2 -7.4518861360
3 ^1A2 -7.4295695564
1 ^3A2 -7.7113981141
2 ^3A2 -7.4520969770
3 ^3A2 -7.4307774990
Total SCF energy: -7.9665753104
Total RSTAR energy: -8.0262987687
Total CCSD energy: -8.0379442254
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1459882 | 3.97254 | 32040.708 | 91.70 |
| ^1A1 | 2 | 0.2333766 | 6.35050 | 51220.237 | 91.78 |
| ^1A1 | 3 | 0.2515819 | 6.84589 | 55215.851 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1332702 | 3.62647 | 29249.419 | 98.79 |
| ^3A1 | 2 | 0.2199305 | 5.98461 | 48269.167 | 98.41 |
| ^3A1 | 3 | 0.2473773 | 6.73148 | 54293.034 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1827949 | 4.97410 | 40118.835 | 91.28 |
| ^1B1 | 2 | 0.2636005 | 7.17293 | 57853.617 | 91.96 |
| ^1B1 | 3 | 0.3086016 | 8.39748 | 67730.227 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1658482 | 4.51296 | 36399.463 | 98.47 |
| ^3B1 | 2 | 0.2573490 | 7.00282 | 56481.584 | 98.03 |
| ^3B1 | 3 | 0.2986217 | 8.12591 | 65539.878 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1827949 | 4.97410 | 40118.835 | 91.28 |
| ^1B2 | 2 | 0.2636005 | 7.17293 | 57853.617 | 91.96 |
| ^1B2 | 3 | 0.3086016 | 8.39748 | 67730.227 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1658482 | 4.51296 | 36399.463 | 98.47 |
| ^3B2 | 2 | 0.2573490 | 7.00282 | 56481.584 | 98.03 |
| ^3B2 | 3 | 0.2986217 | 8.12591 | 65539.878 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3072263 | 8.36005 | 67428.371 | 91.74 |
| ^1A2 | 2 | 0.5561734 | 15.13425 | 122065.944 | 70.57 |
| ^1A2 | 3 | 0.5837232 | 15.88392 | 128112.436 | 83.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3070239 | 8.35455 | 67383.961 | 97.95 |
| ^3A2 | 2 | 0.5661476 | 15.40566 | 124255.033 | 98.03 |
| ^3A2 | 3 | 0.5869718 | 15.97232 | 128825.424 | 97.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8919560167
2 ^1A1 -7.8045676538
3 ^1A1 -7.7863622967
1 ^3A1 -7.9046740640
2 ^3A1 -7.8180137146
3 ^3A1 -7.7905669585
1 ^1B1 -7.8551493604
2 ^1B1 -7.7743437479
3 ^1B1 -7.7293426012
1 ^3B1 -7.8720960678
2 ^3B1 -7.7805951903
3 ^3B1 -7.7393225662
1 ^1B2 -7.8551493604
2 ^1B2 -7.7743437479
3 ^1B2 -7.7293426012
1 ^3B2 -7.8720960678
2 ^3B2 -7.7805951903
3 ^3B2 -7.7393225662
1 ^1A2 -7.7307179595
2 ^1A2 -7.4817708543
3 ^1A2 -7.4542210126
1 ^3A2 -7.7309203075
2 ^3A2 -7.4717966315
3 ^3A2 -7.4509724009
Total SCF energy: -7.9665753104
Total RSTAR energy: -8.0379442254
Total CC3 energy: -8.0381034968
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1456845 | 3.96428 | 31974.056 | 91.49 |
| ^1A1 | 2 | 0.2332835 | 6.34797 | 51199.811 | 91.67 |
| ^1A1 | 3 | 0.2514670 | 6.84277 | 55190.634 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1332525 | 3.62598 | 29245.535 | 98.77 |
| ^3A1 | 2 | 0.2199032 | 5.98387 | 48263.167 | 98.38 |
| ^3A1 | 3 | 0.2473104 | 6.72966 | 54278.362 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1826149 | 4.96920 | 40079.327 | 91.12 |
| ^1B1 | 2 | 0.2634862 | 7.16982 | 57828.529 | 91.83 |
| ^1B1 | 3 | 0.3085175 | 8.39519 | 67711.771 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1657844 | 4.51122 | 36385.476 | 98.44 |
| ^3B1 | 2 | 0.2572810 | 7.00097 | 56466.645 | 98.00 |
| ^3B1 | 3 | 0.2985616 | 8.12427 | 65526.699 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1826149 | 4.96920 | 40079.327 | 91.12 |
| ^1B2 | 2 | 0.2634862 | 7.16982 | 57828.529 | 91.83 |
| ^1B2 | 3 | 0.3085175 | 8.39519 | 67711.771 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1657844 | 4.51122 | 36385.476 | 98.44 |
| ^3B2 | 2 | 0.2572810 | 7.00097 | 56466.645 | 98.00 |
| ^3B2 | 3 | 0.2985616 | 8.12427 | 65526.699 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3071458 | 8.35786 | 67410.708 | 91.61 |
| ^1A2 | 2 | 0.5545064 | 15.08889 | 121700.086 | 66.10 |
| ^1A2 | 3 | 0.5830631 | 15.86595 | 127967.558 | 81.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3069609 | 8.35283 | 67370.137 | 97.91 |
| ^3A2 | 2 | 0.5660770 | 15.40374 | 124239.537 | 97.99 |
| ^3A2 | 3 | 0.5868886 | 15.97005 | 128807.158 | 97.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8924189756
2 ^1A1 -7.8048199896
3 ^1A1 -7.7866364617
1 ^3A1 -7.9048510352
2 ^3A1 -7.8182003237
3 ^3A1 -7.7907930808
1 ^1B1 -7.8554886426
2 ^1B1 -7.7746173280
3 ^1B1 -7.7295859659
1 ^3B1 -7.8723190660
2 ^3B1 -7.7808225297
3 ^3B1 -7.7395418861
1 ^1B2 -7.8554886426
2 ^1B2 -7.7746173280
3 ^1B2 -7.7295859659
1 ^3B2 -7.8723190660
2 ^3B2 -7.7808225297
3 ^3B2 -7.7395418861
1 ^1A2 -7.7309577095
2 ^1A2 -7.4835971008
3 ^1A2 -7.4550403965
1 ^3A2 -7.7311425658
2 ^3A2 -7.4720265107
3 ^3A2 -7.4512148956
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2259.034 578.485
Date and time (Linux) : Sat Jan 18 07:42:35 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 minutes 42 seconds
Total wall time used in DALTON: 9 minutes 39 seconds
Date and time (Linux) : Sat Jan 18 07:42:35 2020
Host name : nazare094.cluster
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