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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-17.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:22:00 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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 -0.21352677 Isotope 1
1 : 0.00000000 0.00000000 1.48647323 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 -0.2135267696
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.713171 0.000000 1.000000 0.000000
IC 0.713171 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 708636.94 MHz ( 23.637584 cm-1)
@ Nuclear repulsion energy : 1.764705882353 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.84589292 2.15004521 7.17177885
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 1.35 seconds
Total CPU time used in HERMIT: 1.47 seconds
Total wall time used in HERMIT: 0.39 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
-2.536302 -0.541237 -0.158663 -0.067799
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:22:00 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.78 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -7.78857477456 1.00D+00 -7.79D+00 2 0 0 0
Virial theorem: -V/T = 1.890517
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.82429896675 1.78D-01 -3.57D-02 2 0 0 0
Virial theorem: -V/T = 1.920846
@ MULPOP Li 0.31; H -0.31;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.82872443078 5.30D-02 -4.43D-03 2 0 0 0
Virial theorem: -V/T = 1.924394
@ MULPOP Li 0.29; H -0.29;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.82968557394 1.76D-02 -9.61D-04 2 0 0 0
Virial theorem: -V/T = 1.925445
@ MULPOP Li 0.30; H -0.30;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.82986777304 3.71D-03 -1.82D-04 2 0 0 0
Virial theorem: -V/T = 1.925779
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 6 -7.82987766497 4.96D-04 -9.89D-06 2 0 0 0
Virial theorem: -V/T = 1.925835
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 7 -7.82987781033 4.86D-05 -1.45D-07 2 0 0 0
Virial theorem: -V/T = 1.925848
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 8 -7.82987781110 5.27D-06 -7.73D-10 2 0 0 0
Virial theorem: -V/T = 1.925849
@ MULPOP Li 0.31; H -0.31;
-----------------------------------------------------------------------------
@ 9 -7.82987781111 9.44D-07 -7.70D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.829877811113 9.44D-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 -2.44460563 -0.31882473 0.00169596 0.04924904 0.05997349
0.14720068 0.17203405 0.18235253 0.19341131 0.35570153
0.38985760 0.44349651 0.46400666 0.47776727 0.51065642
0.68424509 0.80218499 0.92809756 1.00482850 1.01466781
1.11905533 1.22752690
2 B1 0.03179257 0.10516477 0.17895255 0.28375044 0.45604358
0.49627495 0.50254514 0.65432200 0.98850547 1.19180988
1.25528851 1.25941082 1.36087449 1.37467477 1.67738127
1.97748963 2.72727984 3.60073422 4.28566340 5.29136096
3 B2 0.03179257 0.10516477 0.17895255 0.28375044 0.45604358
0.49627495 0.50254514 0.65432200 0.98850547 1.19180988
1.25528851 1.25941082 1.36087449 1.37467477 1.67738127
1.97748963 2.72727984 3.60073422 4.28566340 5.29136096
4 A2 0.17203405 0.46400666 0.51065642 1.00482850 1.22752690
1.25528524 1.33923599 1.98474870 3.06540877 6.36707187
8.88878101
E(LUMO) : 0.00169596 au (symmetry 1)
- E(HOMO) : -0.31882473 au (symmetry 1)
------------------------------------------
gap : 0.32052069 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.191 0.305
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.829877811113
@ Nuclear repulsion: 1.764705882353
@ Electronic energy: -9.594583693466
@ Final gradient norm: 0.000000943896
Date and time (Linux) : Sat Jan 18 07:22:00 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9918 -0.0054 0.0091 -0.0188 0.0482 0.0220 0.0000
2 Li :s 0.0032 0.3394 0.0654 0.0137 -0.0131 0.1081 0.0000
3 Li :s 0.0002 0.0000 11.9496 -16.6222 35.8005 37.4701 0.0000
4 Li :s -0.0186 0.3716 -19.8017 36.7582 -57.3072 -70.4192 -0.0000
5 Li :s 0.0007 0.0092 2.7186 -4.1192 5.3984 4.6193 0.0000
6 Li :pz -0.0052 0.1465 -0.0443 0.0227 0.0559 0.0056 0.0000
7 Li :pz -0.0223 0.0859 0.0697 2.5249 1.4123 -5.7678 -0.0000
8 Li :pz -0.0008 0.0485 0.1770 1.3700 1.8312 -1.0957 -0.0000
9 Li :pz 0.0002 0.0021 -0.5621 -1.3292 -1.0766 0.6436 0.0000
10 Li :dxx -0.0002 -0.0029 -0.0258 -0.0259 -0.0666 -0.0386 0.4127
11 Li :dyy -0.0002 -0.0029 -0.0258 -0.0259 -0.0666 -0.0386 -0.4127
12 Li :dzz -0.0014 0.0112 -0.0381 0.1924 -0.0935 -0.4935 -0.0000
13 Li :dxx -0.0018 -0.0055 0.1711 -0.4307 0.2241 2.1035 -1.8494
14 Li :dyy -0.0018 -0.0055 0.1711 -0.4307 0.2241 2.1035 1.8494
15 Li :dzz 0.0044 0.0065 0.1680 -0.5900 0.5630 1.1591 0.0000
16 Li :dxx 0.0028 -0.0312 2.1605 -4.1115 6.3169 7.9973 0.9125
17 Li :dyy 0.0028 -0.0312 2.1605 -4.1115 6.3169 7.9973 -0.9125
18 Li :dzz 0.0022 -0.0277 2.3245 -3.7702 6.5937 9.4623 0.0000
19 Li :fxxz 0.0013 0.0053 0.0128 -0.0950 -0.0023 0.3852 0.0144
20 Li :fyyz 0.0013 0.0053 0.0128 -0.0950 -0.0023 0.3852 -0.0144
21 Li :fzzz 0.0009 0.0095 0.0024 -0.0598 -0.0090 0.1768 0.0000
22 Li :fxxz 0.0017 0.0025 0.0087 -0.2086 -0.0660 0.8146 -0.0410
23 Li :fyyz 0.0017 0.0025 0.0087 -0.2086 -0.0660 0.8146 0.0410
24 Li :fzzz 0.0017 0.0029 0.0359 -0.1510 0.0220 0.8624 0.0000
25 Li :g500 0.0004 0.0001 -0.0072 -0.0003 -0.0107 -0.0581 0.1406
26 Li :g500 0.0008 0.0002 -0.0145 -0.0006 -0.0215 -0.1162 -0.0000
27 Li :g500 0.0000 -0.0004 -0.0118 0.0311 -0.0354 -0.0886 0.1412
28 Li :g500 0.0004 0.0001 -0.0072 -0.0003 -0.0107 -0.0581 -0.1406
29 Li :g500 0.0000 -0.0004 -0.0118 0.0311 -0.0354 -0.0886 -0.1412
30 Li :g500 -0.0004 0.0003 -0.0036 0.0383 -0.0187 -0.0476 -0.0000
31 H :s 0.1114 0.8957 -0.1249 0.1220 0.1416 0.1430 -0.0000
32 H :s -0.0169 -0.0306 0.0367 0.0022 0.0627 0.1980 0.0000
33 H :s -0.0298 -0.1511 0.0057 -1.6771 -0.7420 5.2873 0.0000
34 H :s -0.0314 -0.0384 -1.1624 -2.3191 -3.7557 -6.0346 -0.0000
35 H :pz -0.0086 -0.0050 0.0138 -0.0295 0.0114 0.1556 0.0000
36 H :pz 0.0151 0.0007 -0.0497 0.1173 -0.0472 -0.6305 -0.0000
37 H :pz -0.0060 -0.0233 -0.0072 0.2716 0.0783 -0.8666 -0.0000
41 H :dxx -0.0006 0.0001 0.0057 0.0095 0.0152 0.0077 -0.0017
42 H :dyy -0.0006 0.0001 0.0057 0.0095 0.0152 0.0077 0.0017
43 H :dzz -0.0008 0.0045 0.0056 -0.0095 0.0104 0.0585 0.0000
44 H :fxxz -0.0019 -0.0015 0.0047 -0.0101 0.0042 0.0542 -0.0001
45 H :fyyz -0.0019 -0.0015 0.0047 -0.0101 0.0042 0.0542 0.0001
46 H :fzzz -0.0023 -0.0019 0.0050 -0.0101 0.0046 0.0548 0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0676 0.0481 0.0587 -0.1220 0.0113
2 Li :s -0.2672 0.1305 -0.0398 -0.3750 -0.1488
3 Li :s -48.1308 40.8211 66.5540 25.3844 36.8495
4 Li :s 87.0394 -42.3657-109.8928 -64.8507 -54.9815
5 Li :s -5.8746 2.1337 4.5389 3.6279 2.7697
6 Li :pz 0.0211 -0.0866 -0.0024 -0.0333 0.0493
7 Li :pz -0.1862 5.0621 -15.0154 0.5208 7.7964
8 Li :pz 0.7236 5.2325 2.3107 -3.2136 0.8613
9 Li :pz -0.1071 -1.3478 -0.0997 0.4839 -0.2901
10 Li :dxx -0.0624 -0.1160 0.4891 -0.1023 0.3572
11 Li :dyy -0.0624 -0.1160 0.4891 -0.1023 0.3572
12 Li :dzz 0.0379 -0.2422 -2.8992 1.8843 0.2744
13 Li :dxx 0.5662 0.2008 3.7202 -0.5654 -3.8148
14 Li :dyy 0.5662 0.2008 3.7202 -0.5654 -3.8148
15 Li :dzz -0.6014 1.2820 9.0787 -7.2136 0.5454
16 Li :dxx -10.2838 5.0106 14.4830 7.4874 7.0984
17 Li :dyy -10.2838 5.0106 14.4830 7.4874 7.0984
18 Li :dzz -8.9585 6.8758 17.1591 6.5279 5.5900
19 Li :fxxz 0.0727 -0.0136 1.1733 -0.1973 -0.4410
20 Li :fyyz 0.0727 -0.0136 1.1733 -0.1973 -0.4410
21 Li :fzzz 0.0031 -0.0765 0.4316 0.0225 -0.1750
22 Li :fxxz 0.2425 -0.1072 2.8696 -0.9533 -1.0233
23 Li :fyyz 0.2425 -0.1072 2.8696 -0.9533 -1.0233
24 Li :fzzz 0.2857 0.2320 3.1819 -1.0441 -1.0956
25 Li :g500 -0.0442 -0.0230 0.0280 -0.0265 0.1902
26 Li :g500 -0.0884 -0.0459 0.0559 -0.0530 0.3805
27 Li :g500 -0.0080 -0.0874 -0.5129 0.5021 0.1162
28 Li :g500 -0.0442 -0.0230 0.0280 -0.0265 0.1902
29 Li :g500 -0.0080 -0.0874 -0.5129 0.5021 0.1162
30 Li :g500 0.0300 -0.0505 -0.6001 0.5513 -0.0465
31 H :s -0.0434 -0.2293 -0.2173 -0.2733 0.3031
32 H :s 0.0441 0.2135 0.3792 0.1865 -0.2132
33 H :s 1.2795 -1.7579 18.5923 -5.9178 -6.7737
34 H :s -5.5165 -18.5379 -37.8601 24.8699 5.1265
35 H :pz 0.0215 0.0230 0.3037 0.0845 -0.1679
36 H :pz -0.0891 -0.0792 -1.2889 -0.2626 0.6760
37 H :pz -0.1159 0.2803 -2.8816 0.6680 0.9994
41 H :dxx 0.0021 0.0484 -0.0062 0.0441 -0.0059
42 H :dyy 0.0021 0.0484 -0.0062 0.0441 -0.0059
43 H :dzz 0.0004 0.0189 0.1252 0.0362 -0.0463
44 H :fxxz 0.0074 0.0074 0.1031 0.0324 -0.0582
45 H :fyyz 0.0074 0.0074 0.1031 0.0324 -0.0582
46 H :fzzz 0.0074 0.0089 0.1051 0.0324 -0.0599
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0184 -0.0669 0.0236 0.1097 -0.0224 0.0000 0.0375
2 Li :px -0.0297 -0.1370 0.2777 0.4415 0.7022 0.0000 0.3319
3 Li :px -0.5550 -2.1913 0.3369 -2.9007 0.1754 -0.0000 0.1654
4 Li :px 1.2730 1.3118 -0.1276 0.9816 -0.0397 0.0000 -0.0464
5 Li :dxz -0.1401 -0.0201 0.9004 -0.2808 1.7824 0.0000 -0.9816
6 Li :dxz 0.3986 -0.3741 -3.7513 -0.1243 -7.5335 -0.0000 4.6105
7 Li :dxz -0.1761 0.3185 1.7906 0.0281 1.5396 0.0000 -0.9699
8 Li :fxxx 0.0038 -0.0016 -0.0192 0.0014 0.0244 0.0830 0.0904
9 Li :fxyy 0.0038 -0.0016 -0.0192 0.0014 0.0244 -0.2489 0.0904
10 Li :fxzz -0.0326 -0.0729 0.0581 -0.2089 -0.0516 -0.0000 -0.1943
11 Li :fxxx 0.0443 0.1104 -0.0153 0.3092 -0.2217 -0.2637 -0.2400
12 Li :fxyy 0.0443 0.1104 -0.0153 0.3092 -0.2217 0.7910 -0.2400
13 Li :fxzz 0.0438 0.0964 -0.0993 0.3210 0.4914 0.0000 0.6486
14 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 0.0069 -0.2959
15 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 -0.0208 -0.2959
16 Li :g500 -0.0435 0.0035 0.3019 -0.0642 0.6429 0.0000 -0.3134
17 H :px 0.0011 0.0028 0.0307 -0.0032 -0.2786 0.0000 -0.3759
18 H :px -0.0020 -0.0213 -0.1014 0.0249 1.0466 -0.0000 1.4413
19 H :px 0.1455 0.2865 -0.1356 0.7947 -1.0036 0.0000 -0.6896
21 H :dxz -0.0071 -0.0167 0.0025 -0.0470 -0.0182 0.0000 -0.0232
22 H :fxxx 0.0002 0.0016 0.0115 -0.0022 -0.1011 -0.0012 -0.1410
23 H :fxyy 0.0002 0.0016 0.0115 -0.0022 -0.1011 0.0035 -0.1410
24 H :fxzz 0.0000 0.0010 0.0114 -0.0033 -0.1036 0.0000 -0.1400
Orbital 8 9 10
1 Li :px 0.3138 -0.0020 -0.0442
2 Li :px 2.7596 1.9059 -0.4039
3 Li :px 2.5141 0.1350 -0.0167
4 Li :px -0.6626 -0.0230 0.0040
5 Li :dxz 0.8534 3.6409 0.0051
6 Li :dxz -0.8264 -12.1978 0.6968
7 Li :dxz 0.0924 1.4872 -0.0576
8 Li :fxxx -0.0231 -0.0881 -0.1482
9 Li :fxyy -0.0231 -0.0881 -0.1482
10 Li :fxzz 0.5150 0.1309 0.3903
11 Li :fxxx -0.7267 -0.1889 0.1102
12 Li :fxyy -0.7267 -0.1889 0.1102
13 Li :fxzz -0.7785 -0.1052 -0.2879
14 Li :g500 0.0752 1.1452 -0.3440
15 Li :g500 0.0752 1.1452 -0.3440
16 Li :g500 0.2313 1.2802 0.1579
17 H :px 0.0321 -0.0814 1.0034
18 H :px -0.0868 0.3768 -3.7637
19 H :px -1.9040 -1.4590 1.4141
20 H :dxz -0.0144 0.0030 0.0128
21 H :dxz 0.0987 -0.0207 -0.0556
22 H :fxxx 0.0108 -0.0303 0.3673
23 H :fxyy 0.0108 -0.0303 0.3673
24 H :fxzz 0.0136 -0.0285 0.3700
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0184 -0.0669 0.0236 0.1097 -0.0224 0.0000 0.0375
2 Li :py -0.0297 -0.1370 0.2777 0.4415 0.7022 0.0000 0.3319
3 Li :py -0.5550 -2.1913 0.3369 -2.9007 0.1754 -0.0000 0.1654
4 Li :py 1.2730 1.3118 -0.1276 0.9816 -0.0397 0.0000 -0.0464
5 Li :dyz -0.1401 -0.0201 0.9004 -0.2808 1.7824 0.0000 -0.9816
6 Li :dyz 0.3986 -0.3741 -3.7513 -0.1243 -7.5335 -0.0000 4.6105
7 Li :dyz -0.1761 0.3185 1.7906 0.0281 1.5396 0.0000 -0.9699
8 Li :fxxy 0.0038 -0.0016 -0.0192 0.0014 0.0244 -0.2489 0.0904
9 Li :fyyy 0.0038 -0.0016 -0.0192 0.0014 0.0244 0.0830 0.0904
10 Li :fyzz -0.0326 -0.0729 0.0581 -0.2089 -0.0516 0.0000 -0.1943
11 Li :fxxy 0.0443 0.1104 -0.0153 0.3092 -0.2217 0.7910 -0.2400
12 Li :fyyy 0.0443 0.1104 -0.0153 0.3092 -0.2217 -0.2637 -0.2400
13 Li :fyzz 0.0438 0.0964 -0.0993 0.3210 0.4914 -0.0000 0.6486
14 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 -0.0208 -0.2959
15 Li :g500 -0.0330 0.0254 0.2861 -0.0051 0.6127 0.0069 -0.2959
16 Li :g500 -0.0435 0.0035 0.3019 -0.0642 0.6429 0.0000 -0.3134
17 H :py 0.0011 0.0028 0.0307 -0.0032 -0.2786 -0.0000 -0.3759
18 H :py -0.0020 -0.0213 -0.1014 0.0249 1.0466 0.0000 1.4413
19 H :py 0.1455 0.2865 -0.1356 0.7947 -1.0036 -0.0000 -0.6896
21 H :dyz -0.0071 -0.0167 0.0025 -0.0470 -0.0182 0.0000 -0.0232
22 H :fxxy 0.0002 0.0016 0.0115 -0.0022 -0.1011 0.0035 -0.1410
23 H :fyyy 0.0002 0.0016 0.0115 -0.0022 -0.1011 -0.0012 -0.1410
24 H :fyzz 0.0000 0.0010 0.0114 -0.0033 -0.1036 -0.0000 -0.1400
Orbital 8 9 10
1 Li :py 0.3138 -0.0020 -0.0442
2 Li :py 2.7596 1.9059 -0.4039
3 Li :py 2.5141 0.1350 -0.0167
4 Li :py -0.6626 -0.0230 0.0040
5 Li :dyz 0.8534 3.6409 0.0051
6 Li :dyz -0.8264 -12.1978 0.6968
7 Li :dyz 0.0924 1.4872 -0.0576
8 Li :fxxy -0.0231 -0.0881 -0.1482
9 Li :fyyy -0.0231 -0.0881 -0.1482
10 Li :fyzz 0.5150 0.1309 0.3903
11 Li :fxxy -0.7267 -0.1889 0.1102
12 Li :fyyy -0.7267 -0.1889 0.1102
13 Li :fyzz -0.7785 -0.1052 -0.2879
14 Li :g500 0.0752 1.1452 -0.3440
15 Li :g500 0.0752 1.1452 -0.3440
16 Li :g500 0.2313 1.2802 0.1579
17 H :py 0.0321 -0.0814 1.0034
18 H :py -0.0868 0.3768 -3.7637
19 H :py -1.9040 -1.4590 1.4141
20 H :dyz -0.0144 0.0030 0.0128
21 H :dyz 0.0987 -0.0207 -0.0556
22 H :fxxy 0.0108 -0.0303 0.3673
23 H :fyyy 0.0108 -0.0303 0.3673
24 H :fyzz 0.0136 -0.0285 0.3700
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8255 -1.6283 -0.9507 3.0726 0.0926 -0.0000 0.3300
2 Li :dxy 3.6987 7.6127 4.2743 -11.4882 0.1839 -0.0000 -0.7632
3 Li :dxy -1.8250 -1.6054 -0.8384 1.4350 -0.0186 -0.0000 0.0845
4 Li :fxyz -0.0289 0.2203 -0.4324 -0.1594 0.1355 -0.0000 1.7196
5 Li :fxyz 0.0820 -0.6752 1.1398 0.0868 0.0156 0.0000 -1.0607
6 Li :g500 -0.2812 -0.5793 -0.3106 1.0755 -0.1382 0.2887 0.0636
7 Li :g500 -0.2812 -0.5793 -0.3106 1.0755 -0.1382 -0.2887 0.0636
8 Li :g500 -0.2824 -0.5500 -0.3724 1.0711 0.6870 0.0000 0.1161
9 H :dxy -0.0009 0.0052 -0.0102 0.0001 0.0365 -0.0000 0.0289
10 H :dxy 0.0034 -0.0394 0.0795 0.0189 -0.2583 -0.0000 -0.1990
11 H :fxyz 0.0003 0.0049 -0.0073 -0.0066 0.0013 0.0000 0.0159
Orbital 8 9 10
1 Li :dxy -0.8052 0.7564 0.0727
2 Li :dxy 9.9185 0.2421 1.5603
3 Li :dxy -0.9568 -0.0152 -0.1439
4 Li :fxyz 0.0041 1.0785 0.1854
5 Li :fxyz -0.0036 -0.4072 -0.1280
6 Li :g500 -1.0962 -0.0917 -0.1776
7 Li :g500 -1.0962 -0.0917 -0.1776
8 Li :g500 -1.0992 0.2807 -0.2072
9 H :dxy 0.0012 0.1648 -0.0886
10 H :dxy -0.0206 -1.7301 -0.1043
11 H :fxyz 0.0150 0.0113 1.0374
Total CPU time used in SIRIUS : 1.25 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Sat Jan 18 07:22:00 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -7.8939993461193492
Iter. 1: Coupled cluster CC2 energy : -7.8939959905509998
Iter. 2: Coupled cluster CC2 energy : -7.8941134872967789
Iter. 3: Coupled cluster CC2 energy : -7.8941166216776777
Iter. 4: Coupled cluster CC2 energy : -7.8941137638205428
Iter. 5: Coupled cluster CC2 energy : -7.8941141189211335
Iter. 6: Coupled cluster CC2 energy : -7.8941141882527024
Iter. 7: Coupled cluster CC2 energy : -7.8941141443026108
Iter. 8: Coupled cluster CC2 energy : -7.8941141499178284
CC2 energy converged to within 0.10D-07 is -7.894114149918
Final 2-norm of the CC vector function: 6.40802661D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8298778111
Total MP2 energy: -7.8939993461
Total CC2 energy: -7.8941141499
+--------------------------------------------+
! 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 0.1451541238 3.9498446325
2 0.2387543010 6.4968350175
3 0.2530801559 6.8866613580
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.748960026113736
@@ 1 2 -7.655359848872447
@@ 1 3 -7.641033994022996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5202 %
Double Excitation Contribution : 3.4798 %
||T1||/||T2|| : 5.2666
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 | | 0.799183 |
| 1 1 | 3 2 | 47 | | -0.513006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.057056 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.039633 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.076546 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060932 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.057161 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.046932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196489
Printed all double excitations greater than 0.037308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4917 %
Double Excitation Contribution : 4.5083 %
||T1||/||T2|| : 4.6023
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 | | -0.226049 |
| 1 1 | 2 2 | 46 | | 0.868915 |
| 1 1 | 3 2 | 47 | | -0.249123 |
| 1 1 | 6 2 | 50 | | -0.225665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.082523 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.061256 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.083577 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.078035 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.065125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8838 %
Double Excitation Contribution : 4.1162 %
||T1||/||T2|| : 4.8264
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 | | 0.515063 |
| 1 1 | 2 2 | 46 | | 0.355247 |
| 1 1 | 3 2 | 47 | | 0.695083 |
| 1 1 | 7 2 | 51 | | -0.239199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.052088 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.055097 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.045908 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.064562 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.042161 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.060842 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063440 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.045673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040577
--------------------------
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 0.1263739948 3.4388113280
2 0.2220121319 6.0412574194
3 0.2489419287 6.7740544682
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.767740155070039
@@ 1 2 -7.672102018054321
@@ 1 3 -7.645172221202592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4939 %
Double Excitation Contribution (+/-): 0.0114 % / 0.4947 %
||T1||/||T2|| : 14.0211
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 | | 0.759139 |
| 1 1 | 3 2 | 47 | | -0.529721 |
| 1 1 | 7 2 | 51 | | 0.250742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016842 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026328 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.020658 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021894 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.016971 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.015969 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.015110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2243 %
Double Excitation Contribution (+/-): 0.0060 % / 0.7697 %
||T1||/||T2|| : 11.3099
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 | | 0.833667 |
| 1 1 | 4 2 | 48 | | 0.319991 |
| 1 1 | 6 2 | 50 | | -0.240381 |
| 1 1 | 7 2 | 51 | | -0.255957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035257 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025047 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027887 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.028889 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.029708 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.019056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8305 %
Double Excitation Contribution (+/-): 0.0084 % / 1.1611 %
||T1||/||T2|| : 9.1926
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 | | 0.614904 |
| 1 1 | 3 2 | 47 | | 0.700806 |
| 1 1 | 6 2 | 50 | | 0.214058 |
| 1 1 | 7 2 | 51 | | -0.231487 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.021656 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.049769 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.032877 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035685 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.025590 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.024740 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.030126 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.021844 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.023920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021629
*******************************************************************************
--------------------------
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 0.1862671028 5.0685856995
2 0.2667370063 7.2582831622
3 0.3163073576 8.6071610361
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.707847047134343
@@ 2 2 -7.627377143589037
@@ 2 3 -7.577806792319176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6664 %
Double Excitation Contribution : 4.3336 %
||T1||/||T2|| : 4.6985
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 | | 0.721734 |
| 2 1 | 2 2 | 26 | | -0.602318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060358 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.045212 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.046714 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065622 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.056371 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048850 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047977 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4674 %
Double Excitation Contribution : 4.5326 %
||T1||/||T2|| : 4.5894
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 | | 0.647961 |
| 2 1 | 2 2 | 26 | | 0.669341 |
| 2 1 | 4 2 | 28 | | -0.281825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060053 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.057224 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.066672 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059520 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.052394 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.048122 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.045644 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053596 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.052352 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.043571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195415
Printed all double excitations greater than 0.042580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7419 %
Double Excitation Contribution : 4.2581 %
||T1||/||T2|| : 4.7418
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 | | 0.950722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060895 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.060957 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.048074 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.080109 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.082323 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.067406 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.047624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041271
*******************************************************************************
--------------------------
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 0.1621135797 4.4113349022
2 0.2584824780 7.0336660196
3 0.3076497685 8.3715760527
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.732000570242252
@@ 2 2 -7.635631671945692
@@ 2 3 -7.586464381420738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4749 %
Double Excitation Contribution (+/-): 0.0086 % / 0.5165 %
||T1||/||T2|| : 13.7643
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 | | -0.608514 |
| 2 1 | 2 2 | 26 | | 0.650352 |
| 2 1 | 3 2 | 27 | | -0.289367 |
| 2 1 | 4 2 | 28 | | -0.302845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017274 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015426 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021203 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.020258 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018443 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016902 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016102 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.015144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8862 %
Double Excitation Contribution (+/-): 0.0074 % / 1.1064 %
||T1||/||T2|| : 9.4226
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 | | 0.779282 |
| 2 1 | 2 2 | 26 | | 0.498065 |
| 2 1 | 4 2 | 28 | | -0.296028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033485 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.028137 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027829 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038538 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036937 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1100 %
Double Excitation Contribution (+/-): 0.0074 % / 0.8825 %
||T1||/||T2|| : 10.5529
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 | | 0.379931 |
| 2 1 | 3 2 | 27 | | 0.897557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019976 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030931 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.022383 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024827 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.032705 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029513 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.030008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018868
*******************************************************************************
--------------------------
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 0.1862671028 5.0685856995
2 0.2667370063 7.2582831622
3 0.3163073576 8.6071610361
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.707847047134339
@@ 3 2 -7.627377143589036
@@ 3 3 -7.577806792319189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6664 %
Double Excitation Contribution : 4.3336 %
||T1||/||T2|| : 4.6985
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 | | 0.721734 |
| 3 1 | 2 2 | 26 | | -0.602318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060358 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.045212 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.046714 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065622 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.056371 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048850 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047977 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.049169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4674 %
Double Excitation Contribution : 4.5326 %
||T1||/||T2|| : 4.5894
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 | | 0.647961 |
| 3 1 | 2 2 | 26 | | 0.669341 |
| 3 1 | 4 2 | 28 | | -0.281825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060053 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.057224 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.066672 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.059520 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.052394 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.048122 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.045644 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053596 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.052352 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.043571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195415
Printed all double excitations greater than 0.042580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7419 %
Double Excitation Contribution : 4.2581 %
||T1||/||T2|| : 4.7418
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 | | 0.950722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060895 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.060957 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.048074 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.080109 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.082323 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.067406 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.047624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041271
*******************************************************************************
--------------------------
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 0.1621135797 4.4113349022
2 0.2584824780 7.0336660196
3 0.3076497685 8.3715760527
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.732000570242251
@@ 3 2 -7.635631671945692
@@ 3 3 -7.586464381420748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4749 %
Double Excitation Contribution (+/-): 0.0086 % / 0.5165 %
||T1||/||T2|| : 13.7643
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 | | -0.608514 |
| 3 1 | 2 2 | 26 | | 0.650352 |
| 3 1 | 3 2 | 27 | | -0.289367 |
| 3 1 | 4 2 | 28 | | -0.302845 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017274 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015426 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021203 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.020258 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018443 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016902 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016102 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.015144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8862 %
Double Excitation Contribution (+/-): 0.0074 % / 1.1064 %
||T1||/||T2|| : 9.4226
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 | | 0.779282 |
| 3 1 | 2 2 | 26 | | 0.498065 |
| 3 1 | 4 2 | 28 | | -0.296028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033485 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.028137 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027829 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038538 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.036937 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.031683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1100 %
Double Excitation Contribution (+/-): 0.0074 % / 0.8825 %
||T1||/||T2|| : 10.5529
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 | | 0.379931 |
| 3 1 | 3 2 | 27 | | 0.897557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019976 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030931 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.022383 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024827 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.032705 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029513 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.030008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018868
*******************************************************************************
--------------------------
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 0.3122871780 8.4977663855
2 0.5699866318 15.5101252326
3 0.5934147535 16.1476368533
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.581826971876525
@@ 4 2 -7.324127518113919
@@ 4 3 -7.300699396418062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4851 %
Double Excitation Contribution : 4.5149 %
||T1||/||T2|| : 4.5988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.965538 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.074778 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.059119 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.058491 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.087176 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.073737 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.065808 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.042940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1188 %
Double Excitation Contribution : 4.8812 %
||T1||/||T2|| : 4.4144
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 | | 0.810668 |
| 4 1 | 3 2 | 14 | | 0.513271 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.045616 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.056599 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.047911 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.062519 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.056425 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.047793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6559 %
Double Excitation Contribution : 4.3441 %
||T1||/||T2|| : 4.6925
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 | | -0.532088 |
| 4 1 | 3 2 | 14 | | 0.816398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.041729 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.042636 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046556 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.059919 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059060 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.051382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041685
*******************************************************************************
--------------------------
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 0.3131864035 8.5222355554
2 0.5695791702 15.4990376385
3 0.5925749987 16.1247859636
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.580927746403330
@@ 4 2 -7.324534979709918
@@ 4 3 -7.301539151189197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0753 %
Double Excitation Contribution (+/-): 0.0071 % / 0.9176 %
||T1||/||T2|| : 10.3511
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 | | 0.982462 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033189 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.027620 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.026654 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.038483 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.036741 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.032329 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.021517 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.020149 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.019527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1817 %
Double Excitation Contribution (+/-): 0.0078 % / 0.8106 %
||T1||/||T2|| : 11.0090
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 | | -0.772868 |
| 4 1 | 3 2 | 14 | | -0.600443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024265 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.019034 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.019397 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.028340 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024718 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.022041 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.018570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1810 %
Double Excitation Contribution (+/-): 0.0076 % / 0.8114 %
||T1||/||T2|| : 11.0045
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 | | -0.612453 |
| 4 1 | 3 2 | 14 | | 0.780946 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.020883 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024594 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.021657 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.019283 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022377 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.018420 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.025241 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.024315 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.023204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018100
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.8941141499178284
Iter. 1: Coupled cluster CCSD energy : -7.9029917540410182
Iter. 2: Coupled cluster CCSD energy : -7.9064052330165966
Iter. 3: Coupled cluster CCSD energy : -7.9063916908657461
Iter. 4: Coupled cluster CCSD energy : -7.9063675889451686
Iter. 5: Coupled cluster CCSD energy : -7.9063956571314051
Iter. 6: Coupled cluster CCSD energy : -7.9064028201927226
Iter. 7: Coupled cluster CCSD energy : -7.9064011875733531
Iter. 8: Coupled cluster CCSD energy : -7.9064014077727158
Iter. 9: Coupled cluster CCSD energy : -7.9064014189225285
Iter. 10: Coupled cluster CCSD energy : -7.9064013912884787
Iter. 11: Coupled cluster CCSD energy : -7.9064013794071908
Iter. 12: Coupled cluster CCSD energy : -7.9064013906368800
Iter. 13: Coupled cluster CCSD energy : -7.9064013990585673
CCSD energy converged to within 0.10D-07 is -7.906401399059
Final 2-norm of the CC vector function: 2.77030364D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8298778111
Total RSTAR energy: -7.8941141499
Total CCSD energy: -7.9064013991
+--------------------------------------------+
! 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 0.1373288215 3.7369073255
2 0.2320707843 6.3149672742
3 0.2481416673 6.7522782475
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.769072577536434
@@ 1 2 -7.674330614807553
@@ 1 3 -7.658259731756145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9583 %
Double Excitation Contribution : 8.0417 %
||T1||/||T2|| : 3.3816
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 | | 0.776184 |
| 1 1 | 3 2 | 47 | | -0.505056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.071952 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.109576 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082321 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.097407 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069031 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066076 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.058544 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.191790
Printed all double excitations greater than 0.056716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3034 %
Double Excitation Contribution : 8.6966 %
||T1||/||T2|| : 3.2402
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 | | 0.862802 |
| 1 1 | 3 2 | 47 | | -0.208252 |
| 1 1 | 6 2 | 50 | | -0.226030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097682 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.064036 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060788 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.104260 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.115615 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.095343 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.059575 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.073193 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.191106
Printed all double excitations greater than 0.058980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4497 %
Double Excitation Contribution : 7.5503 %
||T1||/||T2|| : 3.4992
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 | | 0.529521 |
| 1 1 | 2 2 | 46 | | 0.295116 |
| 1 1 | 3 2 | 47 | | 0.686234 |
| 1 1 | 7 2 | 51 | | -0.237283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.058239 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.060988 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.073092 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.057589 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.072963 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.097822 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065199 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.056785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192302
Printed all double excitations greater than 0.054956
--------------------------
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 0.1238937017 3.3713191169
2 0.2176948565 5.9237783805
3 0.2444187326 6.6509720417
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.782507697405992
@@ 1 2 -7.688706542568823
@@ 1 3 -7.661982666428854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8521 %
Double Excitation Contribution (+/-): 0.0137 % / 1.1342 %
||T1||/||T2|| : 9.2800
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 | | 0.764245 |
| 1 1 | 3 2 | 47 | | -0.530481 |
| 1 1 | 7 2 | 51 | | 0.236662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022142 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034544 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.032732 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033311 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025638 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023113 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027066 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3072 %
Double Excitation Contribution (+/-): 0.0058 % / 1.6869 %
||T1||/||T2|| : 7.6206
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 | | 0.843227 |
| 1 1 | 4 2 | 48 | | 0.312147 |
| 1 1 | 6 2 | 50 | | -0.244476 |
| 1 1 | 7 2 | 51 | | -0.249892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044095 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039101 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033772 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.044206 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.040705 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029214 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033551 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027485 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8920 %
Double Excitation Contribution (+/-): 0.0085 % / 2.0996 %
||T1||/||T2|| : 6.8145
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 | | 0.611496 |
| 1 1 | 3 2 | 47 | | 0.696942 |
| 1 1 | 6 2 | 50 | | 0.207734 |
| 1 1 | 7 2 | 51 | | -0.246652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060255 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035359 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.051116 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.035073 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035460 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.030649 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.032887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029038
*******************************************************************************
--------------------------
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 0.1781971948 4.8489923341
2 0.2612421217 7.1087597450
3 0.3082170685 8.3870130719
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.728204204211830
@@ 2 2 -7.645159277372504
@@ 2 3 -7.598184330525327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1445 %
Double Excitation Contribution : 8.8555 %
||T1||/||T2|| : 3.2082
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 | | 0.693577 |
| 2 1 | 2 2 | 26 | | -0.595392 |
| 2 1 | 4 2 | 28 | | 0.195069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071178 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063828 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076472 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.085597 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069192 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064853 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066915 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.070858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190939
Printed all double excitations greater than 0.059516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7231 %
Double Excitation Contribution : 8.2769 %
||T1||/||T2|| : 3.3289
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 | | 0.649660 |
| 2 1 | 2 2 | 26 | | 0.640937 |
| 2 1 | 4 2 | 28 | | -0.277283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063089 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.071474 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.083380 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072466 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062473 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060668 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.066582 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.076494 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.191544
Printed all double excitations greater than 0.057539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2948 %
Double Excitation Contribution : 8.7052 %
||T1||/||T2|| : 3.2384
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 | | 0.923528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086303 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071964 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078416 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101830 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.122623 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.099310 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067064 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082555 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063583 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.191097
Printed all double excitations greater than 0.059009
*******************************************************************************
--------------------------
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 0.1575344799 4.2867312590
2 0.2538897102 6.9086904515
3 0.3005847492 8.1793270980
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.748866919155174
@@ 2 2 -7.652511688848879
@@ 2 3 -7.605816649863794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5176 %
Double Excitation Contribution (+/-): 0.0102 % / 1.4721 %
||T1||/||T2|| : 8.1522
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 | | -0.612660 |
| 2 1 | 2 2 | 26 | | 0.647407 |
| 2 1 | 3 2 | 27 | | -0.283792 |
| 2 1 | 4 2 | 28 | | -0.294428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026441 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029753 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.033984 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028613 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024834 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028196 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031365 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9351 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0574 %
||T1||/||T2|| : 6.8868
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 | | 0.766947 |
| 2 1 | 2 2 | 26 | | 0.507432 |
| 2 1 | 4 2 | 28 | | -0.301799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038188 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035678 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042657 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.050794 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.042718 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030369 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.033805 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9502 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0425 %
||T1||/||T2|| : 6.9127
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 | | 0.358284 |
| 2 1 | 3 2 | 27 | | 0.899582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044182 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029476 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039713 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044506 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.051202 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045025 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031827 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033625 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
*******************************************************************************
--------------------------
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 0.1781971948 4.8489923341
2 0.2612421217 7.1087597450
3 0.3082170685 8.3870130719
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.728204204211830
@@ 3 2 -7.645159277372500
@@ 3 3 -7.598184330525318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1445 %
Double Excitation Contribution : 8.8555 %
||T1||/||T2|| : 3.2082
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 | | 0.693577 |
| 3 1 | 2 2 | 26 | | -0.595392 |
| 3 1 | 4 2 | 28 | | 0.195069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071178 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.063828 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076472 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.085597 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069192 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064853 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066915 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.070858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.190939
Printed all double excitations greater than 0.059516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7231 %
Double Excitation Contribution : 8.2769 %
||T1||/||T2|| : 3.3289
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 | | 0.649660 |
| 3 1 | 2 2 | 26 | | 0.640937 |
| 3 1 | 4 2 | 28 | | -0.277283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063089 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.071474 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.083380 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072466 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062473 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060668 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.066582 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.076494 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.191544
Printed all double excitations greater than 0.057539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2948 %
Double Excitation Contribution : 8.7052 %
||T1||/||T2|| : 3.2384
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 | | 0.923528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086303 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071964 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078416 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101830 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.122623 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.099310 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067064 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082555 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063583 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.191097
Printed all double excitations greater than 0.059009
*******************************************************************************
--------------------------
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 0.1575344799 4.2867312590
2 0.2538897102 6.9086904515
3 0.3005847492 8.1793270980
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.748866919155175
@@ 3 2 -7.652511688848874
@@ 3 3 -7.605816649863788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5176 %
Double Excitation Contribution (+/-): 0.0102 % / 1.4721 %
||T1||/||T2|| : 8.1522
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 | | -0.612660 |
| 3 1 | 2 2 | 26 | | 0.647407 |
| 3 1 | 3 2 | 27 | | -0.283792 |
| 3 1 | 4 2 | 28 | | -0.294428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026441 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029753 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.033984 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028613 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024834 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028196 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031365 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9351 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0574 %
||T1||/||T2|| : 6.8868
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 | | 0.766947 |
| 3 1 | 2 2 | 26 | | 0.507432 |
| 3 1 | 4 2 | 28 | | -0.301799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038188 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035678 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042657 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.050794 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.042718 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030369 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.033805 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9502 %
Double Excitation Contribution (+/-): 0.0073 % / 2.0425 %
||T1||/||T2|| : 6.9127
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 | | 0.358284 |
| 3 1 | 3 2 | 27 | | 0.899582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044182 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029476 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039713 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044506 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.051202 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045025 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031827 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033625 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
*******************************************************************************
--------------------------
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 0.3054274816 8.3111045504
2 0.5464291157 14.8690926107
3 0.5800362584 15.7835894830
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.600973917448862
@@ 4 2 -7.359972283363585
@@ 4 3 -7.326365140658665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3725 %
Double Excitation Contribution : 8.6275 %
||T1||/||T2|| : 3.2544
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 | | 0.943744 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091658 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.068209 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.082416 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101659 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.115309 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.095778 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072248 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075202 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.058872 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191178
Printed all double excitations greater than 0.058745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.1182 %
Double Excitation Contribution : 39.8818 %
||T1||/||T2|| : 1.2278
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 | | 0.504230 |
| 4 1 | 3 2 | 14 | | 0.561753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.156728 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.156728 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.229362 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.150162 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.154237 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.150162 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.154237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8742
Printed all single excitations greater than 0.155072
Printed all double excitations greater than 0.126304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7763 %
Double Excitation Contribution : 18.2237 %
||T1||/||T2|| : 2.1183
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 | | -0.804009 |
| 4 1 | 3 2 | 14 | | 0.408863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.097173 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.097173 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.109032 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.089504 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.089504 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.087189 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091889 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.100215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.180861
Printed all double excitations greater than 0.085378
*******************************************************************************
--------------------------
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 0.3052919627 8.3074168942
2 0.5618227763 15.2879754245
3 0.5836120583 15.8808919472
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.601109436324231
@@ 4 2 -7.344578622731464
@@ 4 3 -7.322789340786872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8542 %
Double Excitation Contribution (+/-): 0.0069 % / 2.1389 %
||T1||/||T2|| : 6.7529
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 | | 0.975975 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046671 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034772 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042146 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051444 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059322 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049239 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037275 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038617 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030355 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.036842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9779 %
Double Excitation Contribution (+/-): 0.0082 % / 2.0139 %
||T1||/||T2|| : 6.9608
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 | | -0.768609 |
| 4 1 | 3 2 | 14 | | -0.595409 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035809 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032084 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.039404 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043280 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035152 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029554 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.028637 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028933 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8364 %
Double Excitation Contribution (+/-): 0.0077 % / 2.1559 %
||T1||/||T2|| : 6.7245
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 | | -0.607064 |
| 4 1 | 3 2 | 14 | | 0.776233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032420 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035464 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.029610 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036289 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032656 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.038766 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.045778 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.038411 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.029853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029418
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -7.9064013990585673
Iter. 1: Coupled cluster CC3 energy : -7.9066175919501642
Iter. 2: Coupled cluster CC3 energy : -7.9066537786407602
Iter. 3: Coupled cluster CC3 energy : -7.9066665681577266
Iter. 4: Coupled cluster CC3 energy : -7.9066683608894497
Iter. 5: Coupled cluster CC3 energy : -7.9066680126361888
Iter. 6: Coupled cluster CC3 energy : -7.9066678431738886
Iter. 7: Coupled cluster CC3 energy : -7.9066679032017122
Iter. 8: Coupled cluster CC3 energy : -7.9066679289615456
Iter. 9: Coupled cluster CC3 energy : -7.9066679316167230
CC3 energy converged to within 0.10D-07 is -7.906667931617
Final 2-norm of the CC vector function: 3.71680412D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8298778111
Total RSTAR energy: -7.9064013991
Total CC3 energy: -7.9066679316
+--------------------------------------------+
! 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= 0.248142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1368264063 3.7232359118
2 0.2316787806 6.3043003133
3 0.2478033882 6.7430732039
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.769841525319833
@@ 1 2 -7.674989150976546
@@ 1 3 -7.658864543452673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6636 %
Double Excitation Contribution : 8.3364 %
||T1||/||T2|| : 3.3160
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 | | 0.774734 |
| 1 1 | 3 2 | 47 | | -0.504440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073646 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112302 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083717 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099435 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069690 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067295 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.059139 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.191482
Printed all double excitations greater than 0.057746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0945 %
Double Excitation Contribution : 8.9055 %
||T1||/||T2|| : 3.1983
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 | | 0.862277 |
| 1 1 | 3 2 | 47 | | -0.206973 |
| 1 1 | 6 2 | 50 | | -0.225930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099451 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.064921 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.062205 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.105603 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117324 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.096235 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060335 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.073989 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2525 %
Double Excitation Contribution : 7.7475 %
||T1||/||T2|| : 3.4507
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 | | 0.530549 |
| 1 1 | 2 2 | 46 | | 0.291512 |
| 1 1 | 3 2 | 47 | | 0.685604 |
| 1 1 | 7 2 | 51 | | -0.236898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059057 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.061680 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.074182 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.058923 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074093 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.099679 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065888 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.057790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192096
Printed all double excitations greater than 0.055669
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= 0.247803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136826 3.723237
2 0.231679 6.304301
3 0.247803 6.743074
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 -7.658864526454021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6636 %
Double Excitation Contribution : 8.3364 %
||T1||/||T2|| : 3.3160
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 | | 0.774734 |
| 1 1 | 3 2 | 47 | | -0.504440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073646 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112302 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083717 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099435 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069690 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067295 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.059139 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.191482
Printed all double excitations greater than 0.057746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0945 %
Double Excitation Contribution : 8.9055 %
||T1||/||T2|| : 3.1983
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 | | 0.862277 |
| 1 1 | 3 2 | 47 | | -0.206973 |
| 1 1 | 6 2 | 50 | | -0.225930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099451 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.064921 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.062205 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.105603 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117324 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.096235 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060335 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.073989 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2525 %
Double Excitation Contribution : 7.7475 %
||T1||/||T2|| : 3.4507
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 | | 0.530549 |
| 1 1 | 2 2 | 46 | | 0.291512 |
| 1 1 | 3 2 | 47 | | 0.685604 |
| 1 1 | 7 2 | 51 | | -0.236898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059057 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.061680 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.074182 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.058923 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074093 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.099679 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065888 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.057790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192096
Printed all double excitations greater than 0.055669
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= 0.231679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136828 3.723274
2 0.231680 6.304328
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.674988146463354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6636 %
Double Excitation Contribution : 8.3364 %
||T1||/||T2|| : 3.3160
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 | | 0.774733 |
| 1 1 | 3 2 | 47 | | -0.504440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073646 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112302 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083716 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099435 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069690 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067295 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.059139 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.191482
Printed all double excitations greater than 0.057746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0945 %
Double Excitation Contribution : 8.9055 %
||T1||/||T2|| : 3.1983
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 | | 0.862277 |
| 1 1 | 3 2 | 47 | | -0.206973 |
| 1 1 | 6 2 | 50 | | -0.225930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.099451 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.064921 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.062205 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.105603 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.117324 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.096235 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060335 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.073989 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.190887
Printed all double excitations greater than 0.059684
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136838 3.723554
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.769829829274451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6688 %
Double Excitation Contribution : 8.3312 %
||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 | 1 2 | 45 | | 0.774758 |
| 1 1 | 3 2 | 47 | | -0.504448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073608 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.112250 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083690 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.099403 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.069677 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067273 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.059131 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.062723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.191488
Printed all double excitations greater than 0.057727
--------------------------
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= 0.244419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1238569721 3.3703196544
2 0.2174714992 5.9177005198
3 0.2441304755 6.6431281668
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.782810959533656
@@ 1 2 -7.689196432402139
@@ 1 3 -7.662537456095744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8155 %
Double Excitation Contribution (+/-): 0.0144 % / 1.1701 %
||T1||/||T2|| : 9.1337
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 | | 0.764441 |
| 1 1 | 3 2 | 47 | | -0.530384 |
| 1 1 | 7 2 | 51 | | 0.236167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035258 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.033248 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033814 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025989 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023332 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027314 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2585 %
Double Excitation Contribution (+/-): 0.0062 % / 1.7353 %
||T1||/||T2|| : 7.5114
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 | | 0.843638 |
| 1 1 | 4 2 | 48 | | 0.311645 |
| 1 1 | 6 2 | 50 | | -0.244396 |
| 1 1 | 7 2 | 51 | | -0.249651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.045034 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040034 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034222 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.045006 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.041084 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029657 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033973 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027631 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8312 %
Double Excitation Contribution (+/-): 0.0090 % / 2.1598 %
||T1||/||T2|| : 6.7164
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 | | 0.611020 |
| 1 1 | 3 2 | 47 | | 0.697010 |
| 1 1 | 6 2 | 50 | | 0.207190 |
| 1 1 | 7 2 | 51 | | -0.247119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061591 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035749 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.052023 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.035358 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.036071 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.031103 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029453
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= 0.244130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123857 3.370319
2 0.217471 5.917700
3 0.244130 6.643128
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 -7.662537462764766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8155 %
Double Excitation Contribution (+/-): 0.0144 % / 1.1701 %
||T1||/||T2|| : 9.1337
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 | | 0.764441 |
| 1 1 | 3 2 | 47 | | -0.530384 |
| 1 1 | 7 2 | 51 | | 0.236167 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035258 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.033248 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033814 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025989 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023332 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027314 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2585 %
Double Excitation Contribution (+/-): 0.0062 % / 1.7353 %
||T1||/||T2|| : 7.5114
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 | | 0.843638 |
| 1 1 | 4 2 | 48 | | 0.311645 |
| 1 1 | 6 2 | 50 | | -0.244396 |
| 1 1 | 7 2 | 51 | | -0.249651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.045034 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040034 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034222 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.045006 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.041084 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029657 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033973 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027631 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8312 %
Double Excitation Contribution (+/-): 0.0090 % / 2.1598 %
||T1||/||T2|| : 6.7164
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 | | 0.611020 |
| 1 1 | 3 2 | 47 | | 0.697010 |
| 1 1 | 6 2 | 50 | | 0.207190 |
| 1 1 | 7 2 | 51 | | -0.247119 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061591 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035749 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.052023 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.035358 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.036071 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.031103 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029453
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= 0.217471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123856 3.370291
2 0.217471 5.917693
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.689196707879091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8155 %
Double Excitation Contribution (+/-): 0.0144 % / 1.1701 %
||T1||/||T2|| : 9.1337
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 | | 0.764441 |
| 1 1 | 3 2 | 47 | | -0.530384 |
| 1 1 | 7 2 | 51 | | 0.236166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035258 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.033248 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033814 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025989 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023332 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027314 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2585 %
Double Excitation Contribution (+/-): 0.0062 % / 1.7353 %
||T1||/||T2|| : 7.5114
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 | | 0.843638 |
| 1 1 | 4 2 | 48 | | 0.311645 |
| 1 1 | 6 2 | 50 | | -0.244395 |
| 1 1 | 7 2 | 51 | | -0.249651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.045034 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040034 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034222 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.045006 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.041084 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029657 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.033973 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027631 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026393
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123852 3.370193
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.782815611095597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8155 %
Double Excitation Contribution (+/-): 0.0144 % / 1.1701 %
||T1||/||T2|| : 9.1337
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 | | 0.764441 |
| 1 1 | 3 2 | 47 | | -0.530384 |
| 1 1 | 7 2 | 51 | | 0.236166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035258 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.033248 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033814 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.025989 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023332 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.027314 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.022602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021767
*******************************************************************************
--------------------------
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= 0.308217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1777574954 4.8370275035
2 0.2608918729 7.0992289913
3 0.3078651058 8.3774356797
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.728910436216412
@@ 2 2 -7.645776058697624
@@ 2 3 -7.598802825780966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8906 %
Double Excitation Contribution : 9.1094 %
||T1||/||T2|| : 3.1587
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 | | 0.692118 |
| 2 1 | 2 2 | 26 | | -0.594840 |
| 2 1 | 4 2 | 28 | | 0.195128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072677 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065177 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086895 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069736 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067938 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4986 %
Double Excitation Contribution : 8.5014 %
||T1||/||T2|| : 3.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.649522 |
| 2 1 | 2 2 | 26 | | 0.639452 |
| 2 1 | 4 2 | 28 | | -0.276949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064314 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084644 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073172 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063959 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062043 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067480 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077699 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0832 %
Double Excitation Contribution : 8.9168 %
||T1||/||T2|| : 3.1961
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 | | 0.922279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088103 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.072976 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080055 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103048 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124372 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.100136 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067890 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083384 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063874 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
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= 0.307865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177758 4.837028
2 0.260892 7.099230
3 0.307865 8.377436
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 -7.598802803541860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8906 %
Double Excitation Contribution : 9.1094 %
||T1||/||T2|| : 3.1587
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 | | 0.692118 |
| 2 1 | 2 2 | 26 | | -0.594840 |
| 2 1 | 4 2 | 28 | | 0.195128 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072677 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065177 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086895 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069736 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067938 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4986 %
Double Excitation Contribution : 8.5014 %
||T1||/||T2|| : 3.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.649522 |
| 2 1 | 2 2 | 26 | | 0.639452 |
| 2 1 | 4 2 | 28 | | -0.276949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064314 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084644 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073172 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063959 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062043 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067480 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077699 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0832 %
Double Excitation Contribution : 8.9168 %
||T1||/||T2|| : 3.1961
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 | | 0.922279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088103 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.072976 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080055 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103048 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124372 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.100136 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067890 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083384 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063874 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
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= 0.260892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177761 4.837135
2 0.260895 7.099314
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.645772926901582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8906 %
Double Excitation Contribution : 9.1094 %
||T1||/||T2|| : 3.1587
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 | | 0.692123 |
| 2 1 | 2 2 | 26 | | -0.594835 |
| 2 1 | 4 2 | 28 | | 0.195126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072678 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065178 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086896 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069737 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067937 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4986 %
Double Excitation Contribution : 8.5014 %
||T1||/||T2|| : 3.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.649517 |
| 2 1 | 2 2 | 26 | | 0.639456 |
| 2 1 | 4 2 | 28 | | -0.276951 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064313 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084643 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073171 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063960 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062044 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067481 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077700 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058314
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177769 4.837331
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.728899284237825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8957 %
Double Excitation Contribution : 9.1043 %
||T1||/||T2|| : 3.1597
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 | | 0.692146 |
| 2 1 | 2 2 | 26 | | -0.594847 |
| 2 1 | 4 2 | 28 | | 0.195136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072641 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065146 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077378 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086869 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069726 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066405 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067912 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190678
Printed all double excitations greater than 0.060347
*******************************************************************************
--------------------------
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= 0.300585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1573490639 4.2816858337
2 0.2535974163 6.9007367298
3 0.3003010983 8.1716085638
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.749318867684737
@@ 2 2 -7.653070515310761
@@ 2 3 -7.606366833344754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.0107 % / 1.5198 %
||T1||/||T2|| : 8.0211
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 | | -0.612805 |
| 2 1 | 2 2 | 26 | | 0.647116 |
| 2 1 | 3 2 | 27 | | -0.283609 |
| 2 1 | 4 2 | 28 | | -0.294183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8777 %
Double Excitation Contribution (+/-): 0.0080 % / 2.1144 %
||T1||/||T2|| : 6.7911
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 | | 0.766322 |
| 2 1 | 2 2 | 26 | | 0.507884 |
| 2 1 | 4 2 | 28 | | -0.301864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.0078 % / 2.1016 %
||T1||/||T2|| : 6.8123
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 | | 0.357532 |
| 2 1 | 3 2 | 27 | | 0.899554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045177 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029932 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040613 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045099 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.052058 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045456 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032268 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034030 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029047
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= 0.300301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157349 4.281686
2 0.253597 6.900737
3 0.300301 8.171608
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 -7.606366838557173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.0107 % / 1.5198 %
||T1||/||T2|| : 8.0211
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 | | -0.612805 |
| 2 1 | 2 2 | 26 | | 0.647116 |
| 2 1 | 3 2 | 27 | | -0.283609 |
| 2 1 | 4 2 | 28 | | -0.294183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8777 %
Double Excitation Contribution (+/-): 0.0080 % / 2.1144 %
||T1||/||T2|| : 6.7911
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 | | 0.766322 |
| 2 1 | 2 2 | 26 | | 0.507884 |
| 2 1 | 4 2 | 28 | | -0.301864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.0078 % / 2.1016 %
||T1||/||T2|| : 6.8123
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 | | 0.357532 |
| 2 1 | 3 2 | 27 | | 0.899554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045177 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029932 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040613 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045099 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.052058 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045456 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032268 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034030 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029047
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= 0.253597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157348 4.281670
2 0.253597 6.900717
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 -7.653071240681814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.0107 % / 1.5198 %
||T1||/||T2|| : 8.0211
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 | | -0.612807 |
| 2 1 | 2 2 | 26 | | 0.647115 |
| 2 1 | 3 2 | 27 | | -0.283608 |
| 2 1 | 4 2 | 28 | | -0.294182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8777 %
Double Excitation Contribution (+/-): 0.0080 % / 2.1144 %
||T1||/||T2|| : 6.7911
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 | | 0.766320 |
| 2 1 | 2 2 | 26 | | 0.507886 |
| 2 1 | 4 2 | 28 | | -0.301865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029136
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157347 4.281639
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 -7.749320602357108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.0107 % / 1.5198 %
||T1||/||T2|| : 8.0211
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 | | -0.612807 |
| 2 1 | 2 2 | 26 | | 0.647115 |
| 2 1 | 3 2 | 27 | | -0.283608 |
| 2 1 | 4 2 | 28 | | -0.294182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
*******************************************************************************
--------------------------
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= 0.308217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1777574954 4.8370275035
2 0.2608918729 7.0992289913
3 0.3078651058 8.3774356797
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.728910436216411
@@ 3 2 -7.645776058697628
@@ 3 3 -7.598802825780952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8906 %
Double Excitation Contribution : 9.1094 %
||T1||/||T2|| : 3.1587
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 | | 0.692118 |
| 3 1 | 2 2 | 26 | | -0.594840 |
| 3 1 | 4 2 | 28 | | 0.195128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072677 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065177 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086895 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069736 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067938 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4986 %
Double Excitation Contribution : 8.5014 %
||T1||/||T2|| : 3.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.649522 |
| 3 1 | 2 2 | 26 | | 0.639452 |
| 3 1 | 4 2 | 28 | | -0.276949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064314 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084644 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073172 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063959 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062043 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067480 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077699 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0832 %
Double Excitation Contribution : 8.9168 %
||T1||/||T2|| : 3.1961
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 | | 0.922279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088103 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.072976 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080055 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103048 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124372 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.100136 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067890 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083384 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063874 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
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= 0.307865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177758 4.837028
2 0.260892 7.099230
3 0.307865 8.377436
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 -7.598802803541848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8906 %
Double Excitation Contribution : 9.1094 %
||T1||/||T2|| : 3.1587
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 | | 0.692118 |
| 3 1 | 2 2 | 26 | | -0.594840 |
| 3 1 | 4 2 | 28 | | 0.195128 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072677 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065177 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086895 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069736 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067938 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4986 %
Double Excitation Contribution : 8.5014 %
||T1||/||T2|| : 3.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.649522 |
| 3 1 | 2 2 | 26 | | 0.639452 |
| 3 1 | 4 2 | 28 | | -0.276949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064314 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084644 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073172 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063959 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062043 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067480 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077699 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0832 %
Double Excitation Contribution : 8.9168 %
||T1||/||T2|| : 3.1961
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 | | 0.922279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.088103 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.072976 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080055 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.103048 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.124372 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.100136 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067890 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083384 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.063874 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059722
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= 0.260892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177761 4.837135
2 0.260895 7.099314
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.645772926901585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8906 %
Double Excitation Contribution : 9.1094 %
||T1||/||T2|| : 3.1587
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 | | 0.692123 |
| 3 1 | 2 2 | 26 | | -0.594835 |
| 3 1 | 4 2 | 28 | | 0.195126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072678 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065178 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077404 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086896 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069737 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066438 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067937 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190673
Printed all double excitations greater than 0.060364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4986 %
Double Excitation Contribution : 8.5014 %
||T1||/||T2|| : 3.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.649517 |
| 3 1 | 2 2 | 26 | | 0.639456 |
| 3 1 | 4 2 | 28 | | -0.276951 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.064313 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.072359 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.084643 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.073171 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063960 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062044 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067481 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.077700 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.060636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.191310
Printed all double excitations greater than 0.058314
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177769 4.837331
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.728899284237825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8957 %
Double Excitation Contribution : 9.1043 %
||T1||/||T2|| : 3.1597
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 | | 0.692146 |
| 3 1 | 2 2 | 26 | | -0.594847 |
| 3 1 | 4 2 | 28 | | 0.195136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072641 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065146 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077378 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.086869 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.069726 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.066405 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067912 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.072133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190678
Printed all double excitations greater than 0.060347
*******************************************************************************
--------------------------
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= 0.300585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1573490639 4.2816858337
2 0.2535974163 6.9007367298
3 0.3003010983 8.1716085638
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.749318867684736
@@ 3 2 -7.653070515310763
@@ 3 3 -7.606366833344742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.0107 % / 1.5198 %
||T1||/||T2|| : 8.0211
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 | | -0.612805 |
| 3 1 | 2 2 | 26 | | 0.647116 |
| 3 1 | 3 2 | 27 | | -0.283609 |
| 3 1 | 4 2 | 28 | | -0.294183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8777 %
Double Excitation Contribution (+/-): 0.0080 % / 2.1144 %
||T1||/||T2|| : 6.7911
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 | | 0.766322 |
| 3 1 | 2 2 | 26 | | 0.507884 |
| 3 1 | 4 2 | 28 | | -0.301864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.0078 % / 2.1016 %
||T1||/||T2|| : 6.8123
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 | | 0.357532 |
| 3 1 | 3 2 | 27 | | 0.899554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045177 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029932 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040613 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045099 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.052058 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045456 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032268 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034030 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029047
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= 0.300301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157349 4.281686
2 0.253597 6.900737
3 0.300301 8.171608
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 -7.606366838557164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.0107 % / 1.5198 %
||T1||/||T2|| : 8.0211
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 | | -0.612805 |
| 3 1 | 2 2 | 26 | | 0.647116 |
| 3 1 | 3 2 | 27 | | -0.283609 |
| 3 1 | 4 2 | 28 | | -0.294183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8777 %
Double Excitation Contribution (+/-): 0.0080 % / 2.1144 %
||T1||/||T2|| : 6.7911
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 | | 0.766322 |
| 3 1 | 2 2 | 26 | | 0.507884 |
| 3 1 | 4 2 | 28 | | -0.301864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8906 %
Double Excitation Contribution (+/-): 0.0078 % / 2.1016 %
||T1||/||T2|| : 6.8123
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 | | 0.357532 |
| 3 1 | 3 2 | 27 | | 0.899554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.045177 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029932 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040613 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.045099 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.052058 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.045456 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032268 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034030 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029047
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= 0.253597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157348 4.281670
2 0.253597 6.900717
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 -7.653071240681816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.0107 % / 1.5198 %
||T1||/||T2|| : 8.0211
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 | | -0.612807 |
| 3 1 | 2 2 | 26 | | 0.647115 |
| 3 1 | 3 2 | 27 | | -0.283608 |
| 3 1 | 4 2 | 28 | | -0.294182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8777 %
Double Excitation Contribution (+/-): 0.0080 % / 2.1144 %
||T1||/||T2|| : 6.7911
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 | | 0.766320 |
| 3 1 | 2 2 | 26 | | 0.507886 |
| 3 1 | 4 2 | 28 | | -0.301865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038992 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.036430 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.043181 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.051568 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.043098 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030769 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034181 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029136
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157347 4.281639
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 -7.749320602357108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4695 %
Double Excitation Contribution (+/-): 0.0107 % / 1.5198 %
||T1||/||T2|| : 8.0211
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 | | -0.612807 |
| 3 1 | 2 2 | 26 | | 0.647115 |
| 3 1 | 3 2 | 27 | | -0.283608 |
| 3 1 | 4 2 | 28 | | -0.294182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027100 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030236 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.034590 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028942 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025519 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028708 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031960 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.026370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024743
*******************************************************************************
--------------------------
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= 0.580036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3050703101 8.3013854184
2 0.5420982876 14.7512447835
3 0.5784350951 15.7400196125
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.601597621545538
@@ 4 2 -7.364569644015424
@@ 4 3 -7.328232836547459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1439 %
Double Excitation Contribution : 8.8561 %
||T1||/||T2|| : 3.2081
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 | | 0.942518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093535 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069212 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084111 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102891 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117064 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.096616 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073156 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075978 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.190939
Printed all double excitations greater than 0.059518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8092 %
Double Excitation Contribution : 49.1908 %
||T1||/||T2|| : 1.0163
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 | | 0.449322 |
| 4 1 | 3 2 | 14 | | 0.526897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.183371 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.183371 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.262211 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.167959 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.172834 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.167959 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.172834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8554
Printed all single excitations greater than 0.142561
Printed all double excitations greater than 0.140272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7714 %
Double Excitation Contribution : 22.2286 %
||T1||/||T2|| : 1.8705
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 | | -0.833666 |
| 4 1 | 3 2 | 14 | | 0.278841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.121093 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.121093 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.131889 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.098923 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.098923 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.094832 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.097872 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.106853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.176376
Printed all double excitations greater than 0.094294
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= 0.578435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305070 8.301388
2 0.542100 14.751288
3 0.578436 15.740036
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.328232227609803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1439 %
Double Excitation Contribution : 8.8561 %
||T1||/||T2|| : 3.2081
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 | | 0.942518 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093535 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069212 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084111 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102891 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117064 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.096616 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073156 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075978 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.190939
Printed all double excitations greater than 0.059518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8103 %
Double Excitation Contribution : 49.1897 %
||T1||/||T2|| : 1.0163
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 | | 0.449342 |
| 4 1 | 3 2 | 14 | | 0.526890 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.183368 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.183368 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.262208 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.167957 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.172832 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.167957 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.172832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8554
Printed all single excitations greater than 0.142563
Printed all double excitations greater than 0.140271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7703 %
Double Excitation Contribution : 22.2297 %
||T1||/||T2|| : 1.8704
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 | | -0.833655 |
| 4 1 | 3 2 | 14 | | 0.278853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.121097 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.121097 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.131895 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.098927 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.098927 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.094832 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.097871 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.106852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.176375
Printed all double excitations greater than 0.094297
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= 0.542100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305073 8.301457
2 0.542136 14.752260
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.364532319385412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1440 %
Double Excitation Contribution : 8.8560 %
||T1||/||T2|| : 3.2081
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 | | 0.942519 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093535 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069212 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084112 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102891 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117065 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.096616 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073156 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075978 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.190939
Printed all double excitations greater than 0.059518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8103 %
Double Excitation Contribution : 49.1897 %
||T1||/||T2|| : 1.0163
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 | | 0.449343 |
| 4 1 | 3 2 | 14 | | 0.526891 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.183368 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.183368 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.262208 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.167957 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.172832 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.167957 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.172832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8554
Printed all single excitations greater than 0.142563
Printed all double excitations greater than 0.140271
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305090 8.301912
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.601578277832656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1535 %
Double Excitation Contribution : 8.8465 %
||T1||/||T2|| : 3.2100
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 | | 0.942570 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093441 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.069158 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084035 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.102823 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116995 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.096581 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073120 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.075965 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.071640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.190949
Printed all double excitations greater than 0.059486
*******************************************************************************
--------------------------
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= 0.583612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3049929352 8.2992799419
2 0.5615462148 15.2804498022
3 0.5832957084 15.8722836284
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.601674996384668
@@ 4 2 -7.345121716831830
@@ 4 3 -7.323372223250914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7918 %
Double Excitation Contribution (+/-): 0.0074 % / 2.2007 %
||T1||/||T2|| : 6.6548
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 | | 0.975676 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047771 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035358 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043129 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052202 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060322 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049743 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037808 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039071 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030521 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9154 %
Double Excitation Contribution (+/-): 0.0087 % / 2.0759 %
||T1||/||T2|| : 6.8535
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 | | -0.768898 |
| 4 1 | 3 2 | 14 | | -0.594605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.036684 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032859 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.040024 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044059 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035554 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030009 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.028909 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029306 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7635 %
Double Excitation Contribution (+/-): 0.0082 % / 2.2283 %
||T1||/||T2|| : 6.6115
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 | | -0.605943 |
| 4 1 | 3 2 | 14 | | 0.776626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032852 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035982 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.037093 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.033371 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039290 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.046563 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.038793 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029910
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= 0.583296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304993 8.299280
2 0.561546 15.280450
3 0.583296 15.872283
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 -7.323372228711386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7918 %
Double Excitation Contribution (+/-): 0.0074 % / 2.2007 %
||T1||/||T2|| : 6.6548
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 | | 0.975676 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047771 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035358 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043129 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052202 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060322 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049743 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037808 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039071 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030521 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9154 %
Double Excitation Contribution (+/-): 0.0087 % / 2.0759 %
||T1||/||T2|| : 6.8535
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 | | -0.768898 |
| 4 1 | 3 2 | 14 | | -0.594605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.036684 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032859 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.040024 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044059 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035554 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030009 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.028909 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029306 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7635 %
Double Excitation Contribution (+/-): 0.0082 % / 2.2283 %
||T1||/||T2|| : 6.6115
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 | | -0.605943 |
| 4 1 | 3 2 | 14 | | 0.776626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032852 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.035982 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.037093 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.033371 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.039290 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.046563 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.038793 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029910
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= 0.561546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304992 8.299266
2 0.561546 15.280439
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 -7.345122102028746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7918 %
Double Excitation Contribution (+/-): 0.0074 % / 2.2007 %
||T1||/||T2|| : 6.6548
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 | | 0.975676 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047771 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035358 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043129 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052202 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060322 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049743 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037808 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039071 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030521 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197780
Printed all double excitations greater than 0.029720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9154 %
Double Excitation Contribution (+/-): 0.0087 % / 2.0759 %
||T1||/||T2|| : 6.8535
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 | | -0.768898 |
| 4 1 | 3 2 | 14 | | -0.594605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.036684 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032859 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.040024 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.044059 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.035554 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030009 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.028909 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029306 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197904
Printed all double excitations greater than 0.028876
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305005 8.299599
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.601663256836476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7943 %
Double Excitation Contribution (+/-): 0.0074 % / 2.1983 %
||T1||/||T2|| : 6.6586
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 | | 0.975689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047718 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.035327 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043086 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.052163 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060284 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.049726 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037791 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039064 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030523 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029703
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8298778111
Total MP2 energy: -7.8939993461
Total CC2 energy: -7.8941141499
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1451541 | 3.94984 | 31857.648 | 96.52 |
| ^1A1 | 2 | 0.2387543 | 6.49684 | 52400.512 | 95.49 |
| ^1A1 | 3 | 0.2530802 | 6.88666 | 55544.673 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1263740 | 3.43881 | 27735.886 | 99.49 |
| ^3A1 | 2 | 0.2220121 | 6.04126 | 48726.030 | 99.22 |
| ^3A1 | 3 | 0.2489419 | 6.77405 | 54636.438 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1862671 | 5.06859 | 40880.903 | 95.67 |
| ^1B1 | 2 | 0.2667370 | 7.25828 | 58542.006 | 95.47 |
| ^1B1 | 3 | 0.3163074 | 8.60716 | 69421.440 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1621136 | 4.41133 | 35579.818 | 99.47 |
| ^3B1 | 2 | 0.2584825 | 7.03367 | 56730.346 | 98.89 |
| ^3B1 | 3 | 0.3076498 | 8.37158 | 67521.319 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1862671 | 5.06859 | 40880.903 | 95.67 |
| ^1B2 | 2 | 0.2667370 | 7.25828 | 58542.006 | 95.47 |
| ^1B2 | 3 | 0.3163074 | 8.60716 | 69421.440 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1621136 | 4.41133 | 35579.818 | 99.47 |
| ^3B2 | 2 | 0.2584825 | 7.03367 | 56730.346 | 98.89 |
| ^3B2 | 3 | 0.3076498 | 8.37158 | 67521.319 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3122872 | 8.49777 | 68539.113 | 95.49 |
| ^1A2 | 2 | 0.5699866 | 15.51013 | 125097.605 | 95.12 |
| ^1A2 | 3 | 0.5934148 | 16.14764 | 130239.483 | 95.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3131864 | 8.52224 | 68736.470 | 99.08 |
| ^3A2 | 2 | 0.5695792 | 15.49904 | 125008.177 | 99.18 |
| ^3A2 | 3 | 0.5925750 | 16.12479 | 130055.178 | 99.18 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7489600261
2 ^1A1 -7.6553598489
3 ^1A1 -7.6410339940
1 ^3A1 -7.7677401551
2 ^3A1 -7.6721020181
3 ^3A1 -7.6451722212
1 ^1B1 -7.7078470471
2 ^1B1 -7.6273771436
3 ^1B1 -7.5778067923
1 ^3B1 -7.7320005702
2 ^3B1 -7.6356316719
3 ^3B1 -7.5864643814
1 ^1B2 -7.7078470471
2 ^1B2 -7.6273771436
3 ^1B2 -7.5778067923
1 ^3B2 -7.7320005702
2 ^3B2 -7.6356316719
3 ^3B2 -7.5864643814
1 ^1A2 -7.5818269719
2 ^1A2 -7.3241275181
3 ^1A2 -7.3006993964
1 ^3A2 -7.5809277464
2 ^3A2 -7.3245349797
3 ^3A2 -7.3015391512
Total SCF energy: -7.8298778111
Total RSTAR energy: -7.8941141499
Total CCSD energy: -7.9064013991
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1373288 | 3.73691 | 30140.192 | 91.96 |
| ^1A1 | 2 | 0.2320708 | 6.31497 | 50933.649 | 91.30 |
| ^1A1 | 3 | 0.2481417 | 6.75228 | 54460.800 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1238937 | 3.37132 | 27191.524 | 98.85 |
| ^3A1 | 2 | 0.2176949 | 5.92378 | 47778.498 | 98.31 |
| ^3A1 | 3 | 0.2444187 | 6.65097 | 53643.711 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1781972 | 4.84899 | 39109.763 | 91.14 |
| ^1B1 | 2 | 0.2612421 | 7.10876 | 57336.018 | 91.72 |
| ^1B1 | 3 | 0.3082171 | 8.38701 | 67645.827 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1575345 | 4.28673 | 34574.822 | 98.52 |
| ^3B1 | 2 | 0.2538897 | 6.90869 | 55722.350 | 97.94 |
| ^3B1 | 3 | 0.3005847 | 8.17933 | 65970.726 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1781972 | 4.84899 | 39109.763 | 91.14 |
| ^1B2 | 2 | 0.2612421 | 7.10876 | 57336.018 | 91.72 |
| ^1B2 | 3 | 0.3082171 | 8.38701 | 67645.827 | 91.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1575345 | 4.28673 | 34574.822 | 98.52 |
| ^3B2 | 2 | 0.2538897 | 6.90869 | 55722.350 | 97.94 |
| ^3B2 | 3 | 0.3005847 | 8.17933 | 65970.726 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3054275 | 8.31110 | 67033.583 | 91.37 |
| ^1A2 | 2 | 0.5464291 | 14.86909 | 119927.328 | 60.12 |
| ^1A2 | 3 | 0.5800363 | 15.78359 | 127303.243 | 81.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3052920 | 8.30742 | 67003.840 | 97.85 |
| ^3A2 | 2 | 0.5618228 | 15.28798 | 123305.846 | 97.98 |
| ^3A2 | 3 | 0.5836121 | 15.88089 | 128088.040 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7690725775
2 ^1A1 -7.6743306148
3 ^1A1 -7.6582597318
1 ^3A1 -7.7825076974
2 ^3A1 -7.6887065426
3 ^3A1 -7.6619826664
1 ^1B1 -7.7282042042
2 ^1B1 -7.6451592774
3 ^1B1 -7.5981843305
1 ^3B1 -7.7488669192
2 ^3B1 -7.6525116888
3 ^3B1 -7.6058166499
1 ^1B2 -7.7282042042
2 ^1B2 -7.6451592774
3 ^1B2 -7.5981843305
1 ^3B2 -7.7488669192
2 ^3B2 -7.6525116888
3 ^3B2 -7.6058166499
1 ^1A2 -7.6009739174
2 ^1A2 -7.3599722834
3 ^1A2 -7.3263651407
1 ^3A2 -7.6011094363
2 ^3A2 -7.3445786227
3 ^3A2 -7.3227893408
Total SCF energy: -7.8298778111
Total RSTAR energy: -7.9064013991
Total CC3 energy: -7.9066679316
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1368381 | 3.72355 | 30032.492 | 91.67 |
| ^1A1 | 2 | 0.2316798 | 6.30433 | 50847.835 | 91.09 |
| ^1A1 | 3 | 0.2478034 | 6.74307 | 54386.560 | 92.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1238523 | 3.37019 | 27182.442 | 98.82 |
| ^3A1 | 2 | 0.2174712 | 5.91769 | 47729.416 | 98.26 |
| ^3A1 | 3 | 0.2441305 | 6.64313 | 53580.444 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1777686 | 4.83733 | 39015.708 | 90.90 |
| ^1B1 | 2 | 0.2608950 | 7.09931 | 57259.834 | 91.50 |
| ^1B1 | 3 | 0.3078651 | 8.37744 | 67568.585 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1573473 | 4.28164 | 34533.747 | 98.47 |
| ^3B1 | 2 | 0.2535967 | 6.90072 | 55658.040 | 97.88 |
| ^3B1 | 3 | 0.3003011 | 8.17161 | 65908.471 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1777686 | 4.83733 | 39015.708 | 90.90 |
| ^1B2 | 2 | 0.2608950 | 7.09931 | 57259.834 | 91.50 |
| ^1B2 | 3 | 0.3078651 | 8.37744 | 67568.585 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1573473 | 4.28164 | 34533.747 | 98.47 |
| ^3B2 | 2 | 0.2535967 | 6.90072 | 55658.040 | 97.88 |
| ^3B2 | 3 | 0.3003011 | 8.17161 | 65908.471 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3050897 | 8.30191 | 66959.439 | 91.15 |
| ^1A2 | 2 | 0.5421356 | 14.75226 | 118985.013 | 50.81 |
| ^1A2 | 3 | 0.5784357 | 15.74004 | 126951.962 | 77.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3050047 | 8.29960 | 66940.788 | 97.79 |
| ^3A2 | 2 | 0.5615458 | 15.28044 | 123245.063 | 97.92 |
| ^3A2 | 3 | 0.5832957 | 15.87228 | 128018.608 | 97.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7698298293
2 ^1A1 -7.6749881465
3 ^1A1 -7.6588645265
1 ^3A1 -7.7828156111
2 ^3A1 -7.6891967079
3 ^3A1 -7.6625374628
1 ^1B1 -7.7288992842
2 ^1B1 -7.6457729269
3 ^1B1 -7.5988028035
1 ^3B1 -7.7493206024
2 ^3B1 -7.6530712407
3 ^3B1 -7.6063668386
1 ^1B2 -7.7288992842
2 ^1B2 -7.6457729269
3 ^1B2 -7.5988028035
1 ^3B2 -7.7493206024
2 ^3B2 -7.6530712407
3 ^3B2 -7.6063668386
1 ^1A2 -7.6015782778
2 ^1A2 -7.3645323194
3 ^1A2 -7.3282322276
1 ^3A2 -7.6016632568
2 ^3A2 -7.3451221020
3 ^3A2 -7.3233722287
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2397.423 617.437
Date and time (Linux) : Sat Jan 18 07:32:18 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 40 minutes 0 seconds
Total wall time used in DALTON: 10 minutes 18 seconds
Date and time (Linux) : Sat Jan 18 07:32:18 2020
Host name : nazare094.cluster
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