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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:26:54 2020
Host name : nazare106
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.30144956 Isotope 1
1 : 0.00000000 0.00000000 2.09855044 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 4.0000 120 105
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.421406 0.000000 1.000000 0.000000
IC 1.421406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 355548.74 MHz ( 11.859830 cm-1)
@ Nuclear repulsion energy : 1.250000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.19420177 3.03535794 10.12486426
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.27 seconds
Total CPU time used in HERMIT: 2.58 seconds
Total wall time used in HERMIT: 0.67 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.495534 -0.577363 -0.165109 -0.065994
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.84 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -7.93094335975 7.38D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.947530
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.96380698307 1.45D-01 -3.29D-02 2 0 0 0
Virial theorem: -V/T = 1.972357
@ MULPOP Li 0.33; H -0.33;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.96638441458 2.69D-02 -2.58D-03 2 0 0 0
Virial theorem: -V/T = 1.976099
@ MULPOP Li 0.27; H -0.27;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.96655946047 5.71D-03 -1.75D-04 2 0 0 0
Virial theorem: -V/T = 1.976502
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 5 -7.96657413390 1.39D-03 -1.47D-05 2 0 0 0
Virial theorem: -V/T = 1.976518
@ MULPOP Li 0.25; H -0.25;
-----------------------------------------------------------------------------
@ 6 -7.96657526437 2.78D-04 -1.13D-06 2 0 0 0
Virial theorem: -V/T = 1.976539
@ MULPOP Li 0.26; H -0.26;
-----------------------------------------------------------------------------
@ 7 -7.96657530996 3.25D-05 -4.56D-08 2 0 0 0
Virial theorem: -V/T = 1.976548
@ MULPOP Li 0.26; H -0.26;
-----------------------------------------------------------------------------
@ 8 -7.96657531039 2.82D-06 -4.29D-10 2 0 0 0
Virial theorem: -V/T = 1.976549
@ MULPOP Li 0.26; H -0.26;
-----------------------------------------------------------------------------
@ 9 -7.96657531039 4.02D-07 -2.60D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.966575310394 4.02D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.42132746 -0.31736045 -0.00040750 0.05135281 0.05854745
0.14667277 0.17011407 0.18039910 0.20699272 0.35262626
0.38948130 0.43078677 0.46161665 0.51079322 0.51288839
0.67489717 0.79534760 0.85359914 0.97442892 1.00093302
1.13941279 1.23264554
2 B1 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881
0.49217624 0.49270446 0.66345182 0.99460569 1.07975601
1.25047315 1.27413108 1.35563593 1.46852305 1.53630102
1.97627746 2.49195873 3.34987097 4.36217085 5.08126251
3 B2 0.03095132 0.10349820 0.17713688 0.28494560 0.45862881
0.49217624 0.49270446 0.66345182 0.99460569 1.07975601
1.25047315 1.27413108 1.35563593 1.46852305 1.53630102
1.97627746 2.49195873 3.34987097 4.36217085 5.08126251
4 A2 0.17011407 0.46161665 0.51079322 1.00093302 1.23264554
1.24904228 1.35753195 1.98356257 2.81351698 6.35647225
8.71466212
E(LUMO) : -0.00040750 au (symmetry 1)
- E(HOMO) : -0.31736045 au (symmetry 1)
------------------------------------------
gap : 0.31695295 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.271 0.379
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.966575310394
@ Nuclear repulsion: 1.250000000000
@ Electronic energy: -9.216575310394
@ Final gradient norm: 0.000000401537
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0011 -0.0132 0.0048 0.0533 0.0222 0.0531 -0.0000
2 Li :s 0.0103 0.2266 0.0764 0.0352 -0.0658 0.1219 -0.0000
3 Li :s 0.0021 0.0895 10.4255 23.5096 29.1059 31.3421 -0.0000
4 Li :s -0.0182 0.3767 -17.8180 -44.4980 -48.3470 -55.6891 0.0000
5 Li :s 0.0007 0.0149 2.5557 4.9115 4.5969 3.9375 -0.0000
6 Li :pz -0.0211 0.0958 -0.0378 0.0061 0.0329 0.0200 -0.0000
7 Li :pz -0.0139 0.1579 0.3224 -1.5892 2.0806 -1.7815 0.0000
8 Li :pz -0.0006 0.0555 0.0908 -0.9899 1.8096 -1.0192 0.0000
9 Li :pz 0.0001 0.0032 -0.5432 1.1182 -1.2480 0.5897 -0.0000
10 Li :dxx -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 -0.4081
11 Li :dyy -0.0001 -0.0035 -0.0335 -0.0080 -0.0794 -0.1844 0.4081
12 Li :dzz -0.0081 0.0168 0.0508 -0.3155 0.2376 -0.0523 0.0000
13 Li :dxx -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 1.8312
14 Li :dyy -0.0015 -0.0211 0.1171 0.2640 0.1405 1.1830 -1.8312
15 Li :dzz 0.0021 -0.0164 -0.0503 0.7476 -0.1666 -0.7258 -0.0000
16 Li :dxx 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 -0.9085
17 Li :dyy 0.0026 -0.0345 1.9213 4.9448 5.2586 6.0251 0.9085
18 Li :dzz 0.0019 -0.0264 2.0412 4.6170 5.5019 7.3368 -0.0000
19 Li :fxxz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 -0.0138
20 Li :fyyz 0.0005 -0.0007 -0.0164 0.0694 -0.0806 0.1047 0.0138
21 Li :fzzz -0.0028 0.0067 0.0033 -0.0140 0.0249 -0.0293 0.0000
22 Li :fxxz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 0.0413
23 Li :fyyz 0.0010 -0.0057 -0.0423 0.1715 -0.2235 0.2848 -0.0413
24 Li :fzzz 0.0006 -0.0038 -0.0280 0.1242 -0.1571 0.2520 -0.0000
25 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 -0.1393
26 Li :g500 0.0006 0.0008 -0.0149 0.0036 -0.0281 -0.1211 0.0000
27 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 -0.1397
28 Li :g500 0.0003 0.0004 -0.0074 0.0018 -0.0140 -0.0605 0.1393
29 Li :g500 -0.0001 0.0017 0.0031 -0.0524 0.0195 0.0013 0.1397
30 Li :g500 -0.0010 0.0028 0.0150 -0.0713 0.0561 0.0388 0.0000
31 H :s 0.0241 0.8236 -0.1203 -0.0799 0.1069 0.1535 -0.0000
32 H :s -0.0022 -0.0325 0.0128 -0.0406 0.0470 -0.0908 0.0000
33 H :s 0.0322 -0.1826 -0.2849 1.2848 -1.6213 2.0225 -0.0000
34 H :s -0.0039 0.0046 -0.2645 0.7765 -1.1082 -1.2675 0.0000
35 H :pz 0.0002 0.0033 0.0065 -0.0122 0.0220 0.0477 -0.0000
36 H :pz -0.0046 -0.0223 -0.0239 0.0481 -0.0858 -0.1833 0.0000
37 H :pz -0.0128 0.0041 0.0996 -0.3932 0.5104 -0.4715 0.0000
41 H :dxx -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 0.0008
42 H :dyy -0.0001 0.0020 0.0007 -0.0097 0.0093 -0.0287 -0.0008
43 H :dzz 0.0012 0.0054 -0.0028 0.0102 -0.0120 0.0134 -0.0000
44 H :fxxz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 -0.0001
45 H :fyyz 0.0003 0.0019 0.0022 -0.0043 0.0078 0.0175 0.0001
46 H :fzzz 0.0002 0.0013 0.0026 -0.0052 0.0090 0.0167 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0654 -0.0402 0.1860 0.1000 -0.0150
2 Li :s -0.2889 -0.0328 0.2381 0.3534 -0.2261
3 Li :s -59.0746 13.3581 35.7491 -52.4682 39.9727
4 Li :s 100.2708 -9.6703 -60.1496 92.3214 -67.1660
5 Li :s -6.5826 0.2352 2.6656 -4.6715 3.1817
6 Li :pz 0.0354 -0.1099 0.1133 0.0093 -0.0081
7 Li :pz -1.0378 5.5269 -7.1413 -3.2813 1.7876
8 Li :pz -0.3853 4.8912 1.6928 1.4460 0.9329
9 Li :pz 0.1781 -1.2982 -0.0116 -0.2003 -0.2565
10 Li :dxx -0.0272 -0.1566 0.0667 0.0975 0.5198
11 Li :dyy -0.0272 -0.1566 0.0667 0.0975 0.5198
12 Li :dzz 0.0428 0.7714 -1.7591 -1.5318 -0.3945
13 Li :dxx 0.2474 0.0998 1.1285 -0.0689 -2.6324
14 Li :dyy 0.2474 0.0998 1.1285 -0.0689 -2.6324
15 Li :dzz -0.9648 -1.3179 2.7938 4.7017 2.8335
16 Li :dxx -11.8246 0.9722 7.6134 -11.1437 8.8485
17 Li :dyy -11.8246 0.9722 7.6134 -11.1437 8.8485
18 Li :dzz -11.0631 2.8530 9.6811 -11.0886 7.6877
19 Li :fxxz 0.0615 -0.1955 0.4950 0.1942 -0.0782
20 Li :fyyz 0.0615 -0.1955 0.4950 0.1942 -0.0782
21 Li :fzzz -0.0296 0.0297 -0.2313 -0.1158 0.0335
22 Li :fxxz 0.1975 -0.5586 1.2982 0.5370 -0.2460
23 Li :fyyz 0.1975 -0.5586 1.2982 0.5370 -0.2460
24 Li :fzzz 0.1623 -0.3071 1.2791 0.4743 -0.2687
25 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929
26 Li :g500 -0.0610 -0.0810 0.0190 0.0531 0.3859
27 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045
28 Li :g500 -0.0305 -0.0405 0.0095 0.0266 0.1929
29 Li :g500 0.0132 0.0916 -0.2382 -0.3672 -0.0045
30 Li :g500 0.0260 0.1863 -0.3717 -0.4526 -0.1794
31 H :s 0.0119 -0.3382 -0.2277 0.2040 0.2183
32 H :s -0.0468 0.1317 -0.3413 -0.1321 0.0524
33 H :s 1.3397 -3.7083 10.2663 4.4402 -1.5319
34 H :s -0.5932 -7.3785 -13.4793 -6.4238 -0.5018
35 H :pz 0.0145 0.1191 0.2159 0.0468 -0.0242
36 H :pz -0.0506 -0.4434 -0.8161 -0.1718 0.1087
37 H :pz -0.3238 1.4122 -2.1968 -0.9812 0.4502
40 H :dzz -0.0011 0.0012 -0.0105 -0.0013 0.0027
41 H :dxx -0.0122 0.0154 -0.1085 -0.0301 0.0182
42 H :dyy -0.0122 0.0154 -0.1085 -0.0301 0.0182
43 H :dzz 0.0052 -0.0438 0.0158 -0.0047 -0.0180
44 H :fxxz 0.0053 0.0425 0.0830 0.0210 -0.0080
45 H :fyyz 0.0053 0.0425 0.0830 0.0210 -0.0080
46 H :fzzz 0.0047 0.0461 0.0779 0.0168 -0.0088
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 0.0000
2 Li :px 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000
3 Li :px -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000
4 Li :px 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000
5 Li :dxz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 0.0000
6 Li :dxz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000
7 Li :dxz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000
8 Li :fxxx -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822
9 Li :fxyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466
10 Li :fxzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000
11 Li :fxxx 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632
12 Li :fxyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895
13 Li :fxzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000
14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067
15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200
16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000
17 H :px -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000
18 H :px 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000
19 H :px 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000
21 H :dxz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 -0.0000
22 H :fxxx -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004
23 H :fxyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011
24 H :fxzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 0.0000
Orbital 8 9 10
1 Li :px 0.3328 0.0325 0.0501
2 Li :px -0.1493 -0.2615 1.8288
3 Li :px 2.3507 0.0876 -0.0498
4 Li :px -0.6350 -0.0187 0.0112
5 Li :dxz -0.0857 2.9949 0.8252
6 Li :dxz 0.1896 -11.5918 -1.3484
7 Li :dxz -0.0012 1.4410 0.2223
8 Li :fxxx 0.1668 0.0114 0.0005
9 Li :fxyy 0.1668 0.0114 0.0005
10 Li :fxzz 0.2103 -0.1111 0.0581
11 Li :fxxx -0.4787 0.0111 -0.2286
12 Li :fxyy -0.4787 0.0111 -0.2286
13 Li :fxzz -0.5259 -0.0908 0.4967
14 Li :g500 -0.0319 1.0369 0.3179
15 Li :g500 -0.0319 1.0369 0.3179
16 Li :g500 -0.0215 1.0566 0.2701
17 H :px 0.0729 0.2937 -1.1118
18 H :px -0.2646 -1.0545 4.1361
19 H :px 0.0663 0.7909 -3.6133
20 H :dxz -0.0050 0.0004 -0.0101
21 H :dxz 0.0231 -0.0303 0.0508
22 H :fxxx 0.0266 0.1061 -0.4099
23 H :fxyy 0.0266 0.1061 -0.4099
24 H :fxzz 0.0286 0.1129 -0.4111
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0177 -0.0680 -0.0244 -0.1014 0.0151 0.0371 -0.0000
2 Li :py 0.1759 0.2910 -0.0142 -1.6377 0.0991 0.2473 0.0000
3 Li :py -0.5003 -2.1382 -0.2960 2.8163 -0.1290 0.0405 -0.0000
4 Li :py 1.2463 1.3165 0.1165 -0.9697 0.0373 -0.0177 0.0000
5 Li :dyz -0.0844 0.1045 -0.8069 -0.0761 -1.5411 -1.0242 -0.0000
6 Li :dyz 0.3669 -0.4668 3.6438 0.4873 7.0548 4.9872 -0.0000
7 Li :dyz -0.1815 0.3261 -1.7708 -0.0655 -1.5347 -0.9724 0.0000
8 Li :fxxy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 -0.2466
9 Li :fyyy -0.0088 -0.0288 0.0032 0.0722 -0.0444 0.0659 0.0822
10 Li :fyzz -0.0118 -0.0314 -0.0240 0.0980 0.1132 -0.1782 -0.0000
11 Li :fxxy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 0.7895
12 Li :fyyy 0.0233 0.0682 -0.0141 -0.1954 0.1339 -0.2095 -0.2632
13 Li :fyzz 0.0277 0.0594 0.0883 -0.2406 -0.5428 0.7364 0.0000
14 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 -0.0200
15 Li :g500 -0.0283 0.0368 -0.2755 -0.0339 -0.5456 -0.3498 0.0067
16 Li :g500 -0.0288 0.0345 -0.2724 -0.0306 -0.5552 -0.3337 0.0000
17 H :py -0.0060 -0.0053 -0.0468 0.0294 0.1269 -0.2920 -0.0000
18 H :py 0.0246 0.0136 0.1641 -0.1196 -0.4693 1.1184 0.0000
19 H :py 0.0003 -0.0017 -0.1002 0.0073 0.3623 -0.6825 -0.0000
21 H :dyz -0.0019 -0.0033 -0.0024 0.0154 0.0270 -0.0310 0.0000
22 H :fxxy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 0.0011
23 H :fyyy -0.0023 -0.0017 -0.0170 0.0115 0.0472 -0.1106 -0.0004
24 H :fyzz -0.0026 -0.0019 -0.0179 0.0119 0.0431 -0.1085 -0.0000
Orbital 8 9 10
1 Li :py 0.3328 0.0325 0.0501
2 Li :py -0.1493 -0.2615 1.8288
3 Li :py 2.3507 0.0876 -0.0498
4 Li :py -0.6350 -0.0187 0.0112
5 Li :dyz -0.0857 2.9949 0.8252
6 Li :dyz 0.1896 -11.5918 -1.3484
7 Li :dyz -0.0012 1.4410 0.2223
8 Li :fxxy 0.1668 0.0114 0.0005
9 Li :fyyy 0.1668 0.0114 0.0005
10 Li :fyzz 0.2103 -0.1111 0.0581
11 Li :fxxy -0.4787 0.0111 -0.2286
12 Li :fyyy -0.4787 0.0111 -0.2286
13 Li :fyzz -0.5259 -0.0908 0.4967
14 Li :g500 -0.0319 1.0369 0.3179
15 Li :g500 -0.0319 1.0369 0.3179
16 Li :g500 -0.0215 1.0566 0.2701
17 H :py 0.0729 0.2937 -1.1118
18 H :py -0.2646 -1.0545 4.1361
19 H :py 0.0663 0.7909 -3.6133
20 H :dyz -0.0050 0.0004 -0.0101
21 H :dyz 0.0231 -0.0303 0.0508
22 H :fxxy 0.0266 0.1061 -0.4099
23 H :fyyy 0.0266 0.1061 -0.4099
24 H :fyzz 0.0286 0.1129 -0.4111
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8161 -1.6795 -0.8455 3.0864 -0.0475 0.0000 0.2552
2 Li :dxy 3.6624 7.7662 3.9513 -11.4993 0.2749 -0.0000 -0.8816
3 Li :dxy -1.8170 -1.6450 -0.7677 1.4384 -0.0345 0.0000 0.0924
4 Li :fxyz -0.0275 0.1692 -0.3817 -0.1418 -0.2093 0.0000 1.6050
5 Li :fxyz 0.0825 -0.6063 1.1398 0.0816 0.2101 -0.0000 -1.0098
6 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 0.2887 0.0653
7 Li :g500 -0.2787 -0.5871 -0.2910 1.0738 -0.1380 -0.2887 0.0653
8 Li :g500 -0.2794 -0.5724 -0.3317 1.0837 0.6611 -0.0000 0.2177
9 H :dxy -0.0004 0.0004 -0.0019 0.0017 0.0229 0.0000 0.0113
10 H :dxy 0.0015 -0.0050 0.0238 -0.0041 -0.1549 0.0000 -0.0725
11 H :fxyz -0.0002 0.0042 -0.0075 -0.0025 0.0157 -0.0000 0.0199
Orbital 8 9 10
1 Li :dxy -0.8190 -0.3271 0.1260
2 Li :dxy 9.8995 0.4171 0.3198
3 Li :dxy -0.9553 -0.0290 -0.0248
4 Li :fxyz -0.0071 -0.6896 0.2671
5 Li :fxyz -0.0049 0.1650 -0.1628
6 Li :g500 -1.0931 0.0014 -0.0497
7 Li :g500 -1.0931 0.0014 -0.0497
8 Li :g500 -1.1020 -0.4021 0.0041
9 H :dxy -0.0033 -0.1610 -0.0739
10 H :dxy 0.0283 1.4473 -0.1064
11 H :fxyz 0.0031 0.0060 1.0185
Total CPU time used in SIRIUS : 1.37 seconds
Total wall time used in SIRIUS : 0.40 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare106
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4213
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -7.9963668337585005
Iter. 1: Coupled cluster CC2 energy : -7.9963640613197535
Iter. 2: Coupled cluster CC2 energy : -7.9964302093095068
Iter. 3: Coupled cluster CC2 energy : -7.9964329434608743
Iter. 4: Coupled cluster CC2 energy : -7.9964316819875307
Iter. 5: Coupled cluster CC2 energy : -7.9964319126892756
Iter. 6: Coupled cluster CC2 energy : -7.9964319780776885
Iter. 7: Coupled cluster CC2 energy : -7.9964319680359690
Iter. 8: Coupled cluster CC2 energy : -7.9964319693671841
CC2 energy converged to within 0.10D-07 is -7.996431969367
Final 2-norm of the CC vector function: 2.12191688D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9665753104
Total MP2 energy: -7.9963668338
Total CC2 energy: -7.9964319694
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1562554793 4.2519278813
2 0.2400434565 6.5319147211
3 0.2574913185 7.0066951992
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.840176490097814
@@ 1 2 -7.756388512898474
@@ 1 3 -7.738940650837639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2001 %
Double Excitation Contribution : 3.7999 %
||T1||/||T2|| : 5.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.835933 |
| 1 1 | 3 1 | 3 | | -0.460695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068071 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093846 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.059293 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.064192 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.044161 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.040241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8206 %
Double Excitation Contribution : 4.1794 %
||T1||/||T2|| : 4.7882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.196819 |
| 1 1 | 2 1 | 2 | | 0.912824 |
| 1 1 | 6 1 | 6 | | 0.207966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.082607 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.055709 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.056113 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.072286 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.088335 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059882 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.045191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195776
Printed all double excitations greater than 0.040887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0975 %
Double Excitation Contribution : 3.9025 %
||T1||/||T2|| : 4.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.468061 |
| 1 1 | 2 1 | 2 | | -0.218358 |
| 1 1 | 3 1 | 3 | | 0.793014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.049484 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.043508 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.041363 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.057555 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.059417 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.063058 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.074582 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.046254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196059
Printed all double excitations greater than 0.039510
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1382787415 3.7627559621
2 0.2240023937 6.0954152002
3 0.2524468956 6.8694294694
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.858153227901139
@@ 1 2 -7.772429575620747
@@ 1 3 -7.743985073744253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4995 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5005 %
||T1||/||T2|| : 14.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.793773 |
| 1 1 | 3 1 | 3 | | -0.506824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017271 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025602 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.025371 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021125 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018792 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.015841 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.015949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.014149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2771 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7229 %
||T1||/||T2|| : 11.7185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.862473 |
| 1 1 | 4 1 | 4 | | -0.255441 |
| 1 1 | 6 1 | 6 | | 0.203845 |
| 1 1 | 7 1 | 7 | | 0.294453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035412 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.026245 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026573 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.032532 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027240 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.021772 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.017064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8915 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1085 %
||T1||/||T2|| : 9.4453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.574143 |
| 1 1 | 3 1 | 3 | | 0.723061 |
| 1 1 | 6 1 | 6 | | 0.259339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055632 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029469 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.033929 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021160 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025529 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.025910 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.026042 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.022275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021057
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1919583419 5.2234521936
2 0.2701126758 7.3501398003
3 0.3166417507 8.6162603342
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.804473627473740
@@ 2 2 -7.726319293600992
@@ 2 3 -7.679790218704821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5941 %
Double Excitation Contribution : 4.4059 %
||T1||/||T2|| : 4.6580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.761151 |
| 2 1 | 2 1 | 2 | | -0.559842 |
| 2 1 | 3 1 | 3 | | -0.196135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067509 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.058309 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064124 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.062990 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046557 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.049438 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.043837 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6244 %
Double Excitation Contribution : 4.3756 %
||T1||/||T2|| : 4.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.601467 |
| 2 1 | 2 1 | 2 | | 0.722069 |
| 2 1 | 4 1 | 4 | | 0.253486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056611 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048929 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042851 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.052629 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060848 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042944 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.057180 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.057470 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054980 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058373 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9730 %
Double Excitation Contribution : 4.0270 %
||T1||/||T2|| : 4.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.948182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061687 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.052521 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.057145 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.069604 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088060 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.059211 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.050996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195932
Printed all double excitations greater than 0.040135
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1720207925 4.6809238766
2 0.2624832201 7.1425317509
3 0.3055545528 8.3145623336
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.824411176874077
@@ 2 2 -7.733948749263788
@@ 2 3 -7.690877416557921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4593 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5407 %
||T1||/||T2|| : 13.5631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.662193 |
| 2 1 | 2 1 | 2 | | -0.612777 |
| 2 1 | 3 1 | 3 | | -0.320262 |
| 2 1 | 4 1 | 4 | | -0.235308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020631 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.019134 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020821 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024225 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017934 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9693 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0307 %
||T1||/||T2|| : 9.7992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.734764 |
| 2 1 | 2 1 | 2 | | 0.562516 |
| 2 1 | 3 1 | 3 | | 0.217955 |
| 2 1 | 4 1 | 4 | | 0.262003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033150 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022659 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.031181 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032408 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037333 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026970 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.020443 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.021416 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1734 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8266 %
||T1||/||T2|| : 10.9532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.411541 |
| 2 1 | 3 1 | 3 | | 0.879856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019167 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021135 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031485 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.028070 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.027839 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029484 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025360 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.018238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018184
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1919583419 5.2234521936
2 0.2701126758 7.3501398003
3 0.3166417507 8.6162603342
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.804473627473739
@@ 3 2 -7.726319293600990
@@ 3 3 -7.679790218704801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5941 %
Double Excitation Contribution : 4.4059 %
||T1||/||T2|| : 4.6580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.761151 |
| 3 1 | 2 1 | 2 | | -0.559842 |
| 3 1 | 3 1 | 3 | | -0.196135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067509 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.058309 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064124 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.062990 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.046557 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.049438 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.043837 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.045766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6244 %
Double Excitation Contribution : 4.3756 %
||T1||/||T2|| : 4.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.601467 |
| 3 1 | 2 1 | 2 | | 0.722069 |
| 3 1 | 4 1 | 4 | | 0.253486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056611 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048929 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.042851 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.052629 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060848 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.042944 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.057180 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.057470 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.054980 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.058373 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.042647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9730 %
Double Excitation Contribution : 4.0270 %
||T1||/||T2|| : 4.8819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.948182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.061687 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.052521 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.057145 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.069604 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.088060 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.059211 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.050996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195932
Printed all double excitations greater than 0.040135
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1720207925 4.6809238766
2 0.2624832201 7.1425317509
3 0.3055545528 8.3145623336
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.824411176874077
@@ 3 2 -7.733948749263790
@@ 3 3 -7.690877416557910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4593 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5407 %
||T1||/||T2|| : 13.5631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.662193 |
| 3 1 | 2 1 | 2 | | -0.612777 |
| 3 1 | 3 1 | 3 | | -0.320262 |
| 3 1 | 4 1 | 4 | | -0.235308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020631 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.019134 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020821 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.024225 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.017934 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9693 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0307 %
||T1||/||T2|| : 9.7992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.734764 |
| 3 1 | 2 1 | 2 | | 0.562516 |
| 3 1 | 3 1 | 3 | | 0.217955 |
| 3 1 | 4 1 | 4 | | 0.262003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033150 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022659 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.031181 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032408 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037333 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026970 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.020443 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.021416 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1734 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8266 %
||T1||/||T2|| : 10.9532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.411541 |
| 3 1 | 3 1 | 3 | | 0.879856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019167 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.021135 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031485 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.028070 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.027839 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029484 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.025360 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.018238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018184
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 36
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141016925 8.5471418357
2 0.5748734109 15.6431012561
3 0.5969179430 16.2429634899
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.682330276865367
@@ 4 2 -7.421558558467853
@@ 4 3 -7.399514026326341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6510 %
Double Excitation Contribution : 4.3490 %
||T1||/||T2|| : 4.6897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967556 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.078626 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.050239 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.069340 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.079855 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.078064 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.059224 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043305 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.046170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1485 %
Double Excitation Contribution : 4.8515 %
||T1||/||T2|| : 4.4286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.790269 |
| 4 1 | 3 1 | 3 | | 0.548337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.045182 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.059746 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.055785 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.057767 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.057074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195088
Printed all double excitations greater than 0.044052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7186 %
Double Excitation Contribution : 4.2814 %
||T1||/||T2|| : 4.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.564101 |
| 4 1 | 3 1 | 3 | | 0.795430 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.043204 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.048677 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.043963 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.041533 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.043599 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046932 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.043398 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.052320 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.059376 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.043181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041383
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3149445184 8.5700762941
2 0.5745668311 15.6347587951
3 0.5957807173 16.2120180034
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.681487451002079
@@ 4 2 -7.421865138276472
@@ 4 3 -7.400651252065877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1265 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8735 %
||T1||/||T2|| : 10.6527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.983936 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.035059 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.023409 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.031927 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.034468 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038803 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.028457 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022060 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.022758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2271 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7729 %
||T1||/||T2|| : 11.3308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.731987 |
| 4 1 | 3 1 | 3 | | 0.653771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.024987 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.022532 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024882 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.025002 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.018508 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018079 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2051 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7949 %
||T1||/||T2|| : 11.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.663129 |
| 4 1 | 3 1 | 3 | | 0.739062 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.024779 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.022469 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024334 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025014 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018336 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.022174 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.020487 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.021076 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023488 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.018729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017831
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -7.9964319693671841
Iter. 1: Coupled cluster CCSD energy : -8.0012139171176333
Iter. 2: Coupled cluster CCSD energy : -8.0038032477857630
Iter. 3: Coupled cluster CCSD energy : -8.0038652473235281
Iter. 4: Coupled cluster CCSD energy : -8.0038923271970788
Iter. 5: Coupled cluster CCSD energy : -8.0038998550132447
Iter. 6: Coupled cluster CCSD energy : -8.0038995395453387
Iter. 7: Coupled cluster CCSD energy : -8.0038995480568094
CCSD energy converged to within 0.10D-07 is -8.003899548057
Final 2-norm of the CC vector function: 6.75058991D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9665753104
Total RSTAR energy: -7.9964319694
Total CCSD energy: -8.0038995481
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473080230 4.0084552121
2 0.2328002087 6.3348159219
3 0.2515818272 6.8458897597
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.856591525016935
@@ 1 2 -7.771099339401766
@@ 1 3 -7.752317720874958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3905 %
Double Excitation Contribution : 8.6095 %
||T1||/||T2|| : 3.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.809006 |
| 1 1 | 3 1 | 3 | | -0.457365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071653 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191197
Printed all double excitations greater than 0.058684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5714 %
Double Excitation Contribution : 8.4286 %
||T1||/||T2|| : 3.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.896750 |
| 1 1 | 6 1 | 6 | | 0.205576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099009 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058361 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081652 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096216 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125676 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.087923 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.062268 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.081166 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.059421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191386
Printed all double excitations greater than 0.058064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4777 %
Double Excitation Contribution : 7.5223 %
||T1||/||T2|| : 3.5062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.484037 |
| 1 1 | 3 1 | 3 | | 0.769042 |
| 1 1 | 6 1 | 6 | | 0.192334 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.064097 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.074656 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.080117 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109261 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065673 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.065700 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.064495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.192331
Printed all double excitations greater than 0.054854
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347596982 3.6669979236
2 0.2193568169 5.9690026242
3 0.2473538396 6.7308403655
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.869139849861862
@@ 1 2 -7.784542731139839
@@ 1 3 -7.756545708443074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7711 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2289 %
||T1||/||T2|| : 8.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.799050 |
| 1 1 | 3 1 | 3 | | -0.504295 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023505 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034641 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039832 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032531 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028991 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3647 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6353 %
||T1||/||T2|| : 7.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.871575 |
| 1 1 | 4 1 | 4 | | -0.250196 |
| 1 1 | 6 1 | 6 | | 0.205561 |
| 1 1 | 7 1 | 7 | | 0.285684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045115 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040057 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035235 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048005 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038038 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029948 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037879 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028321 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.025938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9425 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0575 %
||T1||/||T2|| : 6.8995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.568902 |
| 1 1 | 3 1 | 3 | | 0.727785 |
| 1 1 | 6 1 | 6 | | 0.255394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064452 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033753 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046567 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028757 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032645 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036939 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197932
Printed all double excitations greater than 0.028688
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1832901997 4.9875800449
2 0.2636840000 7.1752066347
3 0.3081719129 8.3857843258
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.820609348397373
@@ 2 2 -7.740215548032666
@@ 2 3 -7.695727635114995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.730840 |
| 2 1 | 2 1 | 2 | | -0.555928 |
| 2 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065312 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7179 %
Double Excitation Contribution : 8.2821 %
||T1||/||T2|| : 3.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.606971 |
| 2 1 | 2 1 | 2 | | 0.690326 |
| 2 1 | 4 1 | 4 | | 0.251106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5090 %
Double Excitation Contribution : 8.4910 %
||T1||/||T2|| : 3.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.921020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058278
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664624116 4.5296726388
2 0.2571906301 6.9985130501
3 0.2983409395 8.1182699301
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.837437136447336
@@ 2 2 -7.746708917984166
@@ 2 3 -7.705558608565390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.664710 |
| 2 1 | 2 1 | 2 | | -0.610707 |
| 2 1 | 3 1 | 3 | | -0.310877 |
| 2 1 | 4 1 | 4 | | -0.229827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9861 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0139 %
||T1||/||T2|| : 6.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.723514 |
| 2 1 | 2 1 | 2 | | 0.571824 |
| 2 1 | 3 1 | 3 | | 0.204636 |
| 2 1 | 4 1 | 4 | | 0.267163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9710 %
||T1||/||T2|| : 7.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.384733 |
| 2 1 | 3 1 | 3 | | 0.885056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028079
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1832901997 4.9875800449
2 0.2636840000 7.1752066347
3 0.3081719129 8.3857843258
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.820609348397373
@@ 3 2 -7.740215548032661
@@ 3 3 -7.695727635115001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.730840 |
| 3 1 | 2 1 | 2 | | -0.555928 |
| 3 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065312 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7179 %
Double Excitation Contribution : 8.2821 %
||T1||/||T2|| : 3.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.606971 |
| 3 1 | 2 1 | 2 | | 0.690326 |
| 3 1 | 4 1 | 4 | | 0.251106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5090 %
Double Excitation Contribution : 8.4910 %
||T1||/||T2|| : 3.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.921020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058278
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664624116 4.5296726388
2 0.2571906301 6.9985130501
3 0.2983409395 8.1182699301
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.837437136447337
@@ 3 2 -7.746708917984162
@@ 3 3 -7.705558608565392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.664710 |
| 3 1 | 2 1 | 2 | | -0.610707 |
| 3 1 | 3 1 | 3 | | -0.310877 |
| 3 1 | 4 1 | 4 | | -0.229827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9861 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0139 %
||T1||/||T2|| : 6.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.723514 |
| 3 1 | 2 1 | 2 | | 0.571824 |
| 3 1 | 3 1 | 3 | | 0.204636 |
| 3 1 | 4 1 | 4 | | 0.267163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9710 %
||T1||/||T2|| : 7.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.384733 |
| 3 1 | 3 1 | 3 | | 0.885056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028079
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067612198 8.3473974138
2 0.5549540217 15.1010671037
3 0.5834915838 15.8776136699
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.697138328215366
@@ 4 2 -7.448945526342141
@@ 4 3 -7.420407964262087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5208 %
Double Excitation Contribution : 8.4792 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9788 %
Double Excitation Contribution : 32.0212 %
||T1||/||T2|| : 1.4570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.511810 |
| 4 1 | 3 1 | 3 | | 0.624805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138448 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138449 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181226 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.148597 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.148597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8762
Printed all single excitations greater than 0.164899
Printed all double excitations greater than 0.113174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2607 %
Double Excitation Contribution : 16.7393 %
||T1||/||T2|| : 2.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.800180 |
| 4 1 | 3 1 | 3 | | 0.434058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086443 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.086443 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.081955 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.088257 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.088257 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086236 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088124 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.085771 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088317 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.100426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.182495
Printed all double excitations greater than 0.081827
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3066090171 8.3432557657
2 0.5661759542 15.4064314201
3 0.5867662925 15.9667230272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.697290530987687
@@ 4 2 -7.437723593860792
@@ 4 3 -7.417133255537480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8939 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1061 %
||T1||/||T2|| : 6.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9796 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0204 %
||T1||/||T2|| : 6.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.740986 |
| 4 1 | 3 1 | 3 | | 0.633392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036475 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035525 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036949 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043196 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030061 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030276 |
| 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028737 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029836 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.028736 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029403 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.641315 |
| 4 1 | 3 1 | 3 | | 0.749093 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032200 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031477 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033117 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039210 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035351 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034504 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034723 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044421 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031875 |
| 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.030119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029081
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0038995480568094
Iter. 1: Coupled cluster CC3 energy : -8.0039001228853905
Iter. 2: Coupled cluster CC3 energy : -8.0039003652554701
Iter. 3: Coupled cluster CC3 energy : -8.0039005819085762
Iter. 4: Coupled cluster CC3 energy : -8.0039005725881758
CC3 energy converged to within 0.10D-07 is -8.003900572588
Final 2-norm of the CC vector function: 1.52542411D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9665753104
Total RSTAR energy: -8.0038995481
Total CC3 energy: -8.0039005726
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1700
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.251582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473101641 4.0085134744
2 0.2328003131 6.3348187644
3 0.2515831571 6.8459259495
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.856590408448092
@@ 1 2 -7.771100259473404
@@ 1 3 -7.752317415455239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3905 %
Double Excitation Contribution : 8.6095 %
||T1||/||T2|| : 3.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.809005 |
| 1 1 | 3 1 | 3 | | -0.457366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071652 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191197
Printed all double excitations greater than 0.058684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5714 %
Double Excitation Contribution : 8.4286 %
||T1||/||T2|| : 3.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.896753 |
| 1 1 | 6 1 | 6 | | 0.205571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099009 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058362 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081653 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096216 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125677 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.087923 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.062268 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.081166 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.059421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191386
Printed all double excitations greater than 0.058064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4777 %
Double Excitation Contribution : 7.5223 %
||T1||/||T2|| : 3.5062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.484040 |
| 1 1 | 3 1 | 3 | | 0.769045 |
| 1 1 | 6 1 | 6 | | 0.192340 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.064095 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.074656 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.080117 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109261 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065674 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.065700 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.064496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.192331
Printed all double excitations greater than 0.054854
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= 0.251583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147310 4.008513
2 0.232800 6.334819
3 0.251583 6.845926
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 -7.752317415455536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3905 %
Double Excitation Contribution : 8.6095 %
||T1||/||T2|| : 3.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.809005 |
| 1 1 | 3 1 | 3 | | -0.457366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071652 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191197
Printed all double excitations greater than 0.058684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5714 %
Double Excitation Contribution : 8.4286 %
||T1||/||T2|| : 3.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.896753 |
| 1 1 | 6 1 | 6 | | 0.205571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099009 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058362 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081653 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096216 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125677 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.087923 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.062268 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.081166 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.059421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191386
Printed all double excitations greater than 0.058064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4777 %
Double Excitation Contribution : 7.5223 %
||T1||/||T2|| : 3.5062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.484040 |
| 1 1 | 3 1 | 3 | | 0.769045 |
| 1 1 | 6 1 | 6 | | 0.192340 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.064095 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.074656 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.080117 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109261 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.065674 |
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.065700 |
| 1 1 1 1 | 13 3 1 1 | 13 3 | 81 | -0.064496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.192331
Printed all double excitations greater than 0.054854
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= 0.232800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147310 4.008513
2 0.232800 6.334819
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.771100259472824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3905 %
Double Excitation Contribution : 8.6095 %
||T1||/||T2|| : 3.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.809005 |
| 1 1 | 3 1 | 3 | | -0.457366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071652 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191197
Printed all double excitations greater than 0.058684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5714 %
Double Excitation Contribution : 8.4286 %
||T1||/||T2|| : 3.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.896753 |
| 1 1 | 6 1 | 6 | | 0.205571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.099009 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058362 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081653 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.096216 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.125677 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.087923 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.062268 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | 80 | -0.081166 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | 107 | 0.059421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.191386
Printed all double excitations greater than 0.058064
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147310 4.008513
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.856590408448059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3905 %
Double Excitation Contribution : 8.6095 %
||T1||/||T2|| : 3.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.809005 |
| 1 1 | 3 1 | 3 | | -0.457366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080655 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.124096 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085413 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.102546 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065033 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.071652 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | 79 | -0.064365 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.059368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191197
Printed all double excitations greater than 0.058684
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.247354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347595608 3.6669941840
2 0.2193591020 5.9690648058
3 0.2473549673 6.7308710524
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.869141011821215
@@ 1 2 -7.784541470538925
@@ 1 3 -7.756545605254127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7711 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2289 %
||T1||/||T2|| : 8.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.799052 |
| 1 1 | 3 1 | 3 | | -0.504294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023506 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034642 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039833 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032532 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028992 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6354 %
||T1||/||T2|| : 7.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.871575 |
| 1 1 | 4 1 | 4 | | -0.250194 |
| 1 1 | 6 1 | 6 | | 0.205565 |
| 1 1 | 7 1 | 7 | | 0.285681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045115 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040057 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035235 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048005 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038038 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029948 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037879 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028321 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.025938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9425 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0575 %
||T1||/||T2|| : 6.8995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.568907 |
| 1 1 | 3 1 | 3 | | 0.727783 |
| 1 1 | 6 1 | 6 | | 0.255390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064452 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033753 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046567 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028758 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032645 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036939 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197932
Printed all double excitations greater than 0.028688
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= 0.247355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134760 3.666994
2 0.219359 5.969065
3 0.247355 6.730871
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 -7.756545605254046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7711 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2289 %
||T1||/||T2|| : 8.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.799052 |
| 1 1 | 3 1 | 3 | | -0.504294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023506 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034642 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039833 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032532 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028992 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6354 %
||T1||/||T2|| : 7.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.871575 |
| 1 1 | 4 1 | 4 | | -0.250194 |
| 1 1 | 6 1 | 6 | | 0.205565 |
| 1 1 | 7 1 | 7 | | 0.285681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045115 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040057 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035235 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048005 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038038 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029948 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037879 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028321 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.025938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9425 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0575 %
||T1||/||T2|| : 6.8995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.568907 |
| 1 1 | 3 1 | 3 | | 0.727783 |
| 1 1 | 6 1 | 6 | | 0.255390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064452 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033753 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.046567 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028758 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032645 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.036939 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197932
Printed all double excitations greater than 0.028688
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= 0.219359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134760 3.666994
2 0.219359 5.969065
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 -7.784541470538972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7711 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2289 %
||T1||/||T2|| : 8.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.799052 |
| 1 1 | 3 1 | 3 | | -0.504294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023506 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034642 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039833 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032532 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028992 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3646 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6354 %
||T1||/||T2|| : 7.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.871575 |
| 1 1 | 4 1 | 4 | | -0.250194 |
| 1 1 | 6 1 | 6 | | 0.205565 |
| 1 1 | 7 1 | 7 | | 0.285681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045115 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.040057 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.035235 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.048005 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038038 |
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029948 |
| 1 1 1 1 | 13 2 1 1 | 13 2 | (-) 80 | -0.037879 |
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.028321 |
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.025938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025576
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134760 3.666994
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.869141011821215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7711 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2289 %
||T1||/||T2|| : 8.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.799052 |
| 1 1 | 3 1 | 3 | | -0.504294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023506 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034642 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.039833 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032532 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028992 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.028824 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.024083 |
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.028426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.308172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1832911698 4.9876064440
2 0.2636849492 7.1752324620
3 0.3081727682 8.3858075994
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.820609402778524
@@ 2 2 -7.740215623426522
@@ 2 3 -7.695727804356608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.730840 |
| 2 1 | 2 1 | 2 | | -0.555928 |
| 2 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7179 %
Double Excitation Contribution : 8.2821 %
||T1||/||T2|| : 3.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.606970 |
| 2 1 | 2 1 | 2 | | 0.690326 |
| 2 1 | 4 1 | 4 | | 0.251106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5090 %
Double Excitation Contribution : 8.4910 %
||T1||/||T2|| : 3.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.921020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058278
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= 0.308173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183291 4.987606
2 0.263685 7.175232
3 0.308173 8.385808
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 -7.695727804356608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.730840 |
| 2 1 | 2 1 | 2 | | -0.555928 |
| 2 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7179 %
Double Excitation Contribution : 8.2821 %
||T1||/||T2|| : 3.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.606970 |
| 2 1 | 2 1 | 2 | | 0.690326 |
| 2 1 | 4 1 | 4 | | 0.251106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5090 %
Double Excitation Contribution : 8.4910 %
||T1||/||T2|| : 3.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.921020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 |
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 |
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058278
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= 0.263685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183291 4.987606
2 0.263685 7.175232
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.740215623426522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.730840 |
| 2 1 | 2 1 | 2 | | -0.555928 |
| 2 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7179 %
Double Excitation Contribution : 8.2821 %
||T1||/||T2|| : 3.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.606970 |
| 2 1 | 2 1 | 2 | | 0.690326 |
| 2 1 | 4 1 | 4 | | 0.251106 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057557
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183291 4.987606
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.820609402778524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.730840 |
| 2 1 | 2 1 | 2 | | -0.555928 |
| 2 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.298341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664634750 4.5297015756
2 0.2571916522 6.9985408647
3 0.2983421638 8.1183032454
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.837437097572810
@@ 2 2 -7.746708920348590
@@ 2 3 -7.705558408778979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.664710 |
| 2 1 | 2 1 | 2 | | -0.610708 |
| 2 1 | 3 1 | 3 | | -0.310876 |
| 2 1 | 4 1 | 4 | | -0.229828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9861 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0139 %
||T1||/||T2|| : 6.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.723514 |
| 2 1 | 2 1 | 2 | | 0.571826 |
| 2 1 | 3 1 | 3 | | 0.204633 |
| 2 1 | 4 1 | 4 | | 0.267164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9710 %
||T1||/||T2|| : 7.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.384734 |
| 2 1 | 3 1 | 3 | | 0.885056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028079
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= 0.298342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166463 4.529702
2 0.257192 6.998541
3 0.298342 8.118303
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 -7.705558408778980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.664710 |
| 2 1 | 2 1 | 2 | | -0.610708 |
| 2 1 | 3 1 | 3 | | -0.310876 |
| 2 1 | 4 1 | 4 | | -0.229828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9861 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0139 %
||T1||/||T2|| : 6.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.723514 |
| 2 1 | 2 1 | 2 | | 0.571826 |
| 2 1 | 3 1 | 3 | | 0.204633 |
| 2 1 | 4 1 | 4 | | 0.267164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9710 %
||T1||/||T2|| : 7.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.384734 |
| 2 1 | 3 1 | 3 | | 0.885056 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028079
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= 0.257192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166463 4.529702
2 0.257192 6.998541
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.746708920348590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.664710 |
| 2 1 | 2 1 | 2 | | -0.610708 |
| 2 1 | 3 1 | 3 | | -0.310876 |
| 2 1 | 4 1 | 4 | | -0.229828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9861 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0139 %
||T1||/||T2|| : 6.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.723514 |
| 2 1 | 2 1 | 2 | | 0.571826 |
| 2 1 | 3 1 | 3 | | 0.204633 |
| 2 1 | 4 1 | 4 | | 0.267164 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028382
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166463 4.529702
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.837437097572809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.664710 |
| 2 1 | 2 1 | 2 | | -0.610708 |
| 2 1 | 3 1 | 3 | | -0.310876 |
| 2 1 | 4 1 | 4 | | -0.229828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 2 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.308172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1832911698 4.9876064440
2 0.2636849492 7.1752324620
3 0.3081727682 8.3858075994
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.820609402778525
@@ 3 2 -7.740215623426524
@@ 3 3 -7.695727804356602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.730840 |
| 3 1 | 2 1 | 2 | | -0.555928 |
| 3 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7179 %
Double Excitation Contribution : 8.2821 %
||T1||/||T2|| : 3.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.606970 |
| 3 1 | 2 1 | 2 | | 0.690326 |
| 3 1 | 4 1 | 4 | | 0.251106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5090 %
Double Excitation Contribution : 8.4910 %
||T1||/||T2|| : 3.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.921020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058278
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= 0.308173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183291 4.987606
2 0.263685 7.175232
3 0.308173 8.385808
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 -7.695727804356602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.730840 |
| 3 1 | 2 1 | 2 | | -0.555928 |
| 3 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7179 %
Double Excitation Contribution : 8.2821 %
||T1||/||T2|| : 3.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.606970 |
| 3 1 | 2 1 | 2 | | 0.690326 |
| 3 1 | 4 1 | 4 | | 0.251106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5090 %
Double Excitation Contribution : 8.4910 %
||T1||/||T2|| : 3.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.921020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.086515 |
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.064186 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.086712 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.094896 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.128080 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.088017 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.065580 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.087743 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.064520 |
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.060057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191321
Printed all double excitations greater than 0.058278
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= 0.263685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183291 4.987606
2 0.263685 7.175232
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.740215623426524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.730840 |
| 3 1 | 2 1 | 2 | | -0.555928 |
| 3 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7179 %
Double Excitation Contribution : 8.2821 %
||T1||/||T2|| : 3.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.606970 |
| 3 1 | 2 1 | 2 | | 0.690326 |
| 3 1 | 4 1 | 4 | | 0.251106 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059547 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.060786 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082181 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.060591 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070670 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.072294 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.071188 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.084026 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.058733 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057557
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183291 4.987606
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.820609402778524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0184 %
Double Excitation Contribution : 8.9816 %
||T1||/||T2|| : 3.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.730840 |
| 3 1 | 2 1 | 2 | | -0.555928 |
| 3 1 | 3 1 | 3 | | -0.203035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077448 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.075014 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077742 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.092862 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.065313 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | 10 | 0.060408 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | 13 | -0.063163 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063563 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.060679 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.062963 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.067016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.190807
Printed all double excitations greater than 0.059939
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.298341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664634750 4.5297015756
2 0.2571916522 6.9985408647
3 0.2983421638 8.1183032454
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.837437097572810
@@ 3 2 -7.746708920348591
@@ 3 3 -7.705558408778974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.664710 |
| 3 1 | 2 1 | 2 | | -0.610708 |
| 3 1 | 3 1 | 3 | | -0.310876 |
| 3 1 | 4 1 | 4 | | -0.229828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9861 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0139 %
||T1||/||T2|| : 6.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.723514 |
| 3 1 | 2 1 | 2 | | 0.571826 |
| 3 1 | 3 1 | 3 | | 0.204633 |
| 3 1 | 4 1 | 4 | | 0.267164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9710 %
||T1||/||T2|| : 7.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.384734 |
| 3 1 | 3 1 | 3 | | 0.885056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028079
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= 0.298342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166463 4.529702
2 0.257192 6.998541
3 0.298342 8.118303
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 -7.705558408778975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.664710 |
| 3 1 | 2 1 | 2 | | -0.610708 |
| 3 1 | 3 1 | 3 | | -0.310876 |
| 3 1 | 4 1 | 4 | | -0.229828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9861 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0139 %
||T1||/||T2|| : 6.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.723514 |
| 3 1 | 2 1 | 2 | | 0.571826 |
| 3 1 | 3 1 | 3 | | 0.204633 |
| 3 1 | 4 1 | 4 | | 0.267164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9710 %
||T1||/||T2|| : 7.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.384734 |
| 3 1 | 3 1 | 3 | | 0.885056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.028517 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.044394 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.042657 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.040392 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050132 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.038495 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031403 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | (-) 101 | 0.035283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028079
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= 0.257192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166463 4.529702
2 0.257192 6.998541
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.746708920348592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.664710 |
| 3 1 | 2 1 | 2 | | -0.610708 |
| 3 1 | 3 1 | 3 | | -0.310876 |
| 3 1 | 4 1 | 4 | | -0.229828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9861 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0139 %
||T1||/||T2|| : 6.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.723514 |
| 3 1 | 2 1 | 2 | | 0.571826 |
| 3 1 | 3 1 | 3 | | 0.204633 |
| 3 1 | 4 1 | 4 | | 0.267164 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036801 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.037266 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.037833 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.049723 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.036216 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.028422 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.034765 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197976
Printed all double excitations greater than 0.028382
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166463 4.529702
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.837437097572810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4305 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5695 %
||T1||/||T2|| : 7.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.664710 |
| 3 1 | 2 1 | 2 | | -0.610708 |
| 3 1 | 3 1 | 3 | | -0.310876 |
| 3 1 | 4 1 | 4 | | -0.229828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.030320 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.029844 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030850 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.038887 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027841 |
| 3 1 1 1 | 13 1 1 1 | 13 1 | (-) 13 | 0.026386 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025383 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.025858 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025056
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.583492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067621404 8.3474224634
2 0.5549549516 15.1010924061
3 0.5834925246 15.8776392709
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.697138432190241
@@ 4 2 -7.448945621028799
@@ 4 3 -7.420408047972842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5208 %
Double Excitation Contribution : 8.4792 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9788 %
Double Excitation Contribution : 32.0212 %
||T1||/||T2|| : 1.4570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.511809 |
| 4 1 | 3 1 | 3 | | 0.624805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138448 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138449 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181226 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.148597 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.148597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8762
Printed all single excitations greater than 0.164899
Printed all double excitations greater than 0.113174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2606 %
Double Excitation Contribution : 16.7394 %
||T1||/||T2|| : 2.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.800179 |
| 4 1 | 3 1 | 3 | | 0.434058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086443 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.086443 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.081955 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.088257 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.088257 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086236 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088124 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.085771 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088317 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.100426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.182495
Printed all double excitations greater than 0.081828
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= 0.583493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306762 8.347422
2 0.554955 15.101092
3 0.583493 15.877639
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.420408047972844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5208 %
Double Excitation Contribution : 8.4792 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9788 %
Double Excitation Contribution : 32.0212 %
||T1||/||T2|| : 1.4570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.511809 |
| 4 1 | 3 1 | 3 | | 0.624805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138448 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138449 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181226 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.148597 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.148597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8762
Printed all single excitations greater than 0.164899
Printed all double excitations greater than 0.113174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2606 %
Double Excitation Contribution : 16.7394 %
||T1||/||T2|| : 2.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.800179 |
| 4 1 | 3 1 | 3 | | 0.434058 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086443 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.086443 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.081955 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.088257 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.088257 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.086236 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.088124 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.085771 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.088317 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.100426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.182495
Printed all double excitations greater than 0.081828
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= 0.554955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306762 8.347422
2 0.554955 15.101092
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.448945621028800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5208 %
Double Excitation Contribution : 8.4792 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9788 %
Double Excitation Contribution : 32.0212 %
||T1||/||T2|| : 1.4570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.511809 |
| 4 1 | 3 1 | 3 | | 0.624805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138448 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138449 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.181226 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.148597 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.148597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8762
Printed all single excitations greater than 0.164899
Printed all double excitations greater than 0.113174
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306762 8.347422
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.697138432190242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5208 %
Double Excitation Contribution : 8.4792 %
||T1||/||T2|| : 3.2853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.945796 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.094893 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.059343 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.092749 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.096854 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.119188 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.085071 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.074057 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.081847 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.061911 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.065240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.191333
Printed all double excitations greater than 0.058238
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.586766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3066101558 8.3432867521
2 0.5661771183 15.4064630956
3 0.5867675101 15.9667561593
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.697290416789354
@@ 4 2 -7.437723454336070
@@ 4 3 -7.417133062484988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8939 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1061 %
||T1||/||T2|| : 6.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9796 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0204 %
||T1||/||T2|| : 6.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.740986 |
| 4 1 | 3 1 | 3 | | 0.633392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036475 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035525 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036949 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043196 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030061 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030276 |
| 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028737 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029836 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.028736 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029403 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.641318 |
| 4 1 | 3 1 | 3 | | 0.749090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032200 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031477 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033117 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039210 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035350 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034504 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034723 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044421 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031875 |
| 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.030119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029081
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= 0.586768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306610 8.343287
2 0.566177 15.406463
3 0.586768 15.966756
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 -7.417133062484988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8939 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1061 %
||T1||/||T2|| : 6.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9796 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0204 %
||T1||/||T2|| : 6.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.740986 |
| 4 1 | 3 1 | 3 | | 0.633392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036475 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035525 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036949 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043196 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030061 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030276 |
| 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028737 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029836 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.028736 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029403 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8858 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1142 %
||T1||/||T2|| : 6.8044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.641318 |
| 4 1 | 3 1 | 3 | | 0.749090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032200 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031477 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033117 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.039210 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.035350 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.034504 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.034723 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044421 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.031875 |
| 4 1 1 1 | 2 10 1 1 | 2 10 | (-) 677 | 0.030119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029081
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= 0.566177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306610 8.343287
2 0.566177 15.406463
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 -7.437723454336068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8939 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1061 %
||T1||/||T2|| : 6.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9796 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0204 %
||T1||/||T2|| : 6.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.740986 |
| 4 1 | 3 1 | 3 | | 0.633392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.036475 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035525 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.036949 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043196 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.030061 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.030276 |
| 4 1 1 1 | 2 6 1 1 | 2 6 | (-) 633 | 0.028737 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029836 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.028736 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029403 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.028428
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306610 8.343287
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.697290416789355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8939 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1061 %
||T1||/||T2|| : 6.8177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.048320 |
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.030214 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.047411 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.048901 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.061207 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.043591 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038271 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.041958 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.031901 |
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.033754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029025
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9665753104
Total MP2 energy: -7.9963668338
Total CC2 energy: -7.9964319694
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1562555 | 4.25193 | 34294.113 | 96.20 |
| ^1A1 | 2 | 0.2400435 | 6.53191 | 52683.449 | 95.82 |
| ^1A1 | 3 | 0.2574913 | 7.00670 | 56512.812 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1382787 | 3.76276 | 30348.676 | 99.50 |
| ^3A1 | 2 | 0.2240024 | 6.09542 | 49162.842 | 99.28 |
| ^3A1 | 3 | 0.2524469 | 6.86943 | 55405.689 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1919583 | 5.22345 | 42129.986 | 95.59 |
| ^1B1 | 2 | 0.2701127 | 7.35014 | 59282.879 | 95.62 |
| ^1B1 | 3 | 0.3166418 | 8.61626 | 69494.831 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1720208 | 4.68092 | 37754.200 | 99.46 |
| ^3B1 | 2 | 0.2624832 | 7.14253 | 57608.407 | 98.97 |
| ^3B1 | 3 | 0.3055546 | 8.31456 | 67061.472 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1919583 | 5.22345 | 42129.986 | 95.59 |
| ^1B2 | 2 | 0.2701127 | 7.35014 | 59282.879 | 95.62 |
| ^1B2 | 3 | 0.3166418 | 8.61626 | 69494.831 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1720208 | 4.68092 | 37754.200 | 99.46 |
| ^3B2 | 2 | 0.2624832 | 7.14253 | 57608.407 | 98.97 |
| ^3B2 | 3 | 0.3055546 | 8.31456 | 67061.472 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3141017 | 8.54714 | 68937.353 | 95.65 |
| ^1A2 | 2 | 0.5748734 | 15.64310 | 126170.129 | 95.15 |
| ^1A2 | 3 | 0.5969179 | 16.24296 | 131008.344 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3149445 | 8.57008 | 69122.331 | 99.13 |
| ^3A2 | 2 | 0.5745668 | 15.63476 | 126102.842 | 99.23 |
| ^3A2 | 3 | 0.5957807 | 16.21202 | 130758.752 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8401764901
2 ^1A1 -7.7563885129
3 ^1A1 -7.7389406508
1 ^3A1 -7.8581532279
2 ^3A1 -7.7724295756
3 ^3A1 -7.7439850737
1 ^1B1 -7.8044736275
2 ^1B1 -7.7263192936
3 ^1B1 -7.6797902187
1 ^3B1 -7.8244111769
2 ^3B1 -7.7339487493
3 ^3B1 -7.6908774166
1 ^1B2 -7.8044736275
2 ^1B2 -7.7263192936
3 ^1B2 -7.6797902187
1 ^3B2 -7.8244111769
2 ^3B2 -7.7339487493
3 ^3B2 -7.6908774166
1 ^1A2 -7.6823302769
2 ^1A2 -7.4215585585
3 ^1A2 -7.3995140263
1 ^3A2 -7.6814874510
2 ^3A2 -7.4218651383
3 ^3A2 -7.4006512521
Total SCF energy: -7.9665753104
Total RSTAR energy: -7.9964319694
Total CCSD energy: -8.0038995481
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1473080 | 4.00846 | 32330.374 | 91.39 |
| ^1A1 | 2 | 0.2328002 | 6.33482 | 51093.740 | 91.57 |
| ^1A1 | 3 | 0.2515818 | 6.84589 | 55215.828 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1347597 | 3.66700 | 29576.335 | 98.77 |
| ^3A1 | 2 | 0.2193568 | 5.96900 | 48143.256 | 98.36 |
| ^3A1 | 3 | 0.2473538 | 6.73084 | 54287.892 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1832902 | 4.98758 | 40227.549 | 91.02 |
| ^1B1 | 2 | 0.2636840 | 7.17521 | 57871.948 | 91.72 |
| ^1B1 | 3 | 0.3081719 | 8.38578 | 67635.916 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1664624 | 4.52967 | 36534.276 | 98.43 |
| ^3B1 | 2 | 0.2571906 | 6.99851 | 56446.818 | 97.99 |
| ^3B1 | 3 | 0.2983409 | 8.11827 | 65478.267 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1832902 | 4.98758 | 40227.549 | 91.02 |
| ^1B2 | 2 | 0.2636840 | 7.17521 | 57871.948 | 91.72 |
| ^1B2 | 3 | 0.3081719 | 8.38578 | 67635.916 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1664624 | 4.52967 | 36534.276 | 98.43 |
| ^3B2 | 2 | 0.2571906 | 6.99851 | 56446.818 | 97.99 |
| ^3B2 | 3 | 0.2983409 | 8.11827 | 65478.267 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3067612 | 8.34740 | 67326.305 | 91.52 |
| ^1A2 | 2 | 0.5549540 | 15.10107 | 121798.328 | 67.98 |
| ^1A2 | 3 | 0.5834916 | 15.87761 | 128061.599 | 83.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3066090 | 8.34326 | 67292.900 | 97.89 |
| ^3A2 | 2 | 0.5661760 | 15.40643 | 124261.258 | 97.98 |
| ^3A2 | 3 | 0.5867663 | 15.96672 | 128780.315 | 97.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8565915250
2 ^1A1 -7.7710993394
3 ^1A1 -7.7523177209
1 ^3A1 -7.8691398499
2 ^3A1 -7.7845427311
3 ^3A1 -7.7565457084
1 ^1B1 -7.8206093484
2 ^1B1 -7.7402155480
3 ^1B1 -7.6957276351
1 ^3B1 -7.8374371364
2 ^3B1 -7.7467089180
3 ^3B1 -7.7055586086
1 ^1B2 -7.8206093484
2 ^1B2 -7.7402155480
3 ^1B2 -7.6957276351
1 ^3B2 -7.8374371364
2 ^3B2 -7.7467089180
3 ^3B2 -7.7055586086
1 ^1A2 -7.6971383282
2 ^1A2 -7.4489455263
3 ^1A2 -7.4204079643
1 ^3A2 -7.6972905310
2 ^3A2 -7.4377235939
3 ^3A2 -7.4171332555
Total SCF energy: -7.9665753104
Total RSTAR energy: -8.0038995481
Total CC3 energy: -8.0039005726
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1473102 | 4.00851 | 32330.844 | 91.39 |
| ^1A1 | 2 | 0.2328003 | 6.33482 | 51093.762 | 91.57 |
| ^1A1 | 3 | 0.2515832 | 6.84593 | 55216.120 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1347596 | 3.66699 | 29576.305 | 98.77 |
| ^3A1 | 2 | 0.2193591 | 5.96906 | 48143.758 | 98.36 |
| ^3A1 | 3 | 0.2473550 | 6.73087 | 54288.140 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1832912 | 4.98761 | 40227.762 | 91.02 |
| ^1B1 | 2 | 0.2636849 | 7.17523 | 57872.156 | 91.72 |
| ^1B1 | 3 | 0.3081728 | 8.38581 | 67636.104 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1664635 | 4.52970 | 36534.509 | 98.43 |
| ^3B1 | 2 | 0.2571917 | 6.99854 | 56447.043 | 97.99 |
| ^3B1 | 3 | 0.2983422 | 8.11830 | 65478.536 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1832912 | 4.98761 | 40227.762 | 91.02 |
| ^1B2 | 2 | 0.2636849 | 7.17523 | 57872.156 | 91.72 |
| ^1B2 | 3 | 0.3081728 | 8.38581 | 67636.104 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1664635 | 4.52970 | 36534.509 | 98.43 |
| ^3B2 | 2 | 0.2571917 | 6.99854 | 56447.043 | 97.99 |
| ^3B2 | 3 | 0.2983422 | 8.11830 | 65478.536 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3067621 | 8.34742 | 67326.507 | 91.52 |
| ^1A2 | 2 | 0.5549550 | 15.10109 | 121798.532 | 67.98 |
| ^1A2 | 3 | 0.5834925 | 15.87764 | 128061.806 | 83.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3066102 | 8.34329 | 67293.150 | 97.89 |
| ^3A2 | 2 | 0.5661771 | 15.40646 | 124261.513 | 97.98 |
| ^3A2 | 3 | 0.5867675 | 15.96676 | 128780.582 | 97.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8565904084
2 ^1A1 -7.7711002595
3 ^1A1 -7.7523174155
1 ^3A1 -7.8691410118
2 ^3A1 -7.7845414705
3 ^3A1 -7.7565456053
1 ^1B1 -7.8206094028
2 ^1B1 -7.7402156234
3 ^1B1 -7.6957278044
1 ^3B1 -7.8374370976
2 ^3B1 -7.7467089203
3 ^3B1 -7.7055584088
1 ^1B2 -7.8206094028
2 ^1B2 -7.7402156234
3 ^1B2 -7.6957278044
1 ^3B2 -7.8374370976
2 ^3B2 -7.7467089203
3 ^3B2 -7.7055584088
1 ^1A2 -7.6971384322
2 ^1A2 -7.4489456210
3 ^1A2 -7.4204080480
1 ^3A2 -7.6972904168
2 ^3A2 -7.4377234543
3 ^3A2 -7.4171330625
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 808.255 213.342
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare106
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 32 seconds
Total wall time used in DALTON: 3 minutes 34 seconds
Date and time (Linux) : Sat Jan 18 07:30:29 2020
Host name : nazare106
Reference in New Issue Copy Permalink